AG000FIA

1149705-71-4 | 1,4-Benzenedicarboxamide, N1-[(3-endo)-8-[5-(cyclopropylcarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-3-yl]-2-methyl-5-[[(1R)-1-methylpropyl]amino]-

AG000FIA

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CAS Number	1149705-71-4
Catalog Number	AG000FIA(AGN-PC-0WCY6U)
Chemical Name	1,4-Benzenedicarboxamide, N1-[(3-endo)-8-[5-(cyclopropylcarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-3-yl]-2-methyl-5-[[(1R)-1-methylpropyl]amino]-
IUPAC Name	2-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
InChI	InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m1/s1
InChI Key	LHGWWAFKVCIILM-LAQKFSSHSA-N
MDL Number	MFCD22124888
Molecular Formula	C29H37N5O3
Molecular Weight	503.6358
SMILES	C[C@@H](NC1=CC(C(N[C@H]2C[C@@H]3CC[C@@H](N3C4=NC=C(C(C5CC5)=O)C=C4)C2)=O)=C(C)C=C1C(N)=O)CC
Synonyms	XL 888, XL-888, XL888 cpd, XL888, 1149705-71-4, Xl-888, 5-((R)-sec-Butylamino)-N1-(8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)-2-methylterephthalamide, XL 888, SCHEMBL2425587, CHEMBL2204502, EX-A1668, s7122, AKOS027253610, NCGC00386261-01, HY-13313, SC-95577, CS-0003194, SW219489-1, 5-(((R)-sec-butyl)amino)-N1-(8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)-2-methylterephthalamide, D0V9MR, UNII-7M346920EV, 1,4-Benzenedicarboxamide, N1-[(3-endo)-8-[5-(cyclopropylcarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-3-yl]-2-methyl-5-[[(1R)-1-methylpropyl]amino]-,5-((R)-sec-butylamino)-N1-((1R,3s,5S)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-, 5-((R)-sec-Butylamino)-N1-((1R,3S,5S)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo(3.2.1)octan-3-yl)-2-methylterephthalamide,

Complexity	849
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	503.29g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	503.647g/mol
Monoisotopic Mass	503.29g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	117A^2
Undefined Atom Stereocenter Count	2
Undefined Bond Stereocenter Count	0
XLogP3	4.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number