AG001QYV

158876-82-5 | 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-

AG001QYV

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CAS Number	158876-82-5
Catalog Number	AG001QYV(AGN-PC-0Q7KZ8)
Chemical Name	5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-
IUPAC Name	13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
InChI	InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
InChI Key	WUZYKBABMWJHDL-UHFFFAOYSA-N
MDL Number	MFCD00926499
Molecular Formula	C26H26ClN3
Molecular Weight	415.9577
SMILES	CC1=CN=CC(CN2CC/C(CC2)=C3C4=CC=C(Cl)C=C4CCC5=CC=CN=C53)=C1
UNII	2AE8M83G3E
Synonyms	8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine, rupatadine, UR 12592, UR-12592, Rupatadine, 158876-82-5, Rinialer, 8-Chloro-11-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine, Rupax, UNII-2AE8M83G3E, Rupatadine [INN], CHEMBL91397, 2AE8M83G3E, Rupatadine (INN), Pafinur, Q-201687, 8-chloro-11-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine, Rupafi, Rupatadinefumarate, 5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, Rupatadine free base, Rupatadine fumarate/, Rupatadine fumarate;, SCHEMBL27703, C26H26ClN3, AC1L320O, CTK8B7928, GTPL10103, DTXSID00166534, CHEBI:135673, WUZYKBABMWJHDL-UHFFFAOYSA-N, ZINC598829, BCP02444, ABP000747, ANW-58970, BDBM50036935, FC0020, AKOS015907788, API0004113, CS-3481, DB11614, SB17506, UR12592, 4CA-1118, 8-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridyl)methyl)-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine, AJ-23653, AK-54546, AN-11683, HY-13511, SC-80304, AB1004811, AX8150604, TC-030054, FT-0656455, V2350, D07407, Z-1464, 876R825, C-23890, SR-01000945073, I14-2706, SR-01000945073-1, 13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^{3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene, 8-chloro-11-(1-[(5-methyl-3-pyridyl)methyl]-4-piperidyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine, 8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine, 8-Chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-5H-benzo [5,6]cyclohepta[1,2-b]pyridine, Rupatadine fumarate, Alergoliber, Rupafin, null, D0S1CQ, C26-H26-Cl-N3, CID133017, UR-12592, A11222, 182349-12-8,

Complexity	609
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	415.182g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	415.965g/mol
Monoisotopic Mass	415.182g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	29A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H413
Packing Group
Precautionary statements	P301+P312+P330
UN Code

Certificate of Analysis

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