AG0036C9

87760-53-0 | 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aα,4β,7β,7aα)-

AG0036C9

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CAS Number	87760-53-0
Catalog Number	AG0036C9(AGN-PC-0VGHHD)
Chemical Name	4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aα,4β,7β,7aα)-
IUPAC Name	(1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
InChI	InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
InChI Key	CEIJFEGBUDEYSX-FZDBZEDMSA-N
MDL Number	MFCD00904852
Molecular Formula	C21H29N5O2
Molecular Weight	383.4873
SMILES	O=C1N(CCCCN2CCN(C3=NC=CC=N3)CC2)C([C@H]4[C@@H]5CC[C@@H](C5)[C@H]41)=O
UNII	190230I669
Synonyms	3a,4,7,7a-hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-4,7-methano-1H-isoindole-1,3(2H)-dione, SM 3997, SM-3997, tandospirone, Tandospirone, 87760-53-0, UNII-190230I669, CHEMBL274047, Metanopirone, Sediel, NCGC00182990-01, 190230I669, C21H29N5O2, TANDOSPIRONE HYDROCHLORIDE, (3aR,4S,7R,7aS)-2-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione, Tandospirone [INN:BAN], Tandospirone (INN), AC1L3LQY, GTPL55, DSSTox_CID_28762, DSSTox_RID_83031, DSSTox_GSID_48836, SCHEMBL49026, DTXSID6048836, CHEBI:32182, Tandospirone, >=98% (HPLC), CEIJFEGBUDEYSX-FZDBZEDMSA-N, ZINC1545034, Tox21_113318, 4083AH, AC-754, BDBM50099385, BDBM50368723, MFCD00904852, AKOS015966978, API0005089, CS-1709, DB12833, AJ-26873, AN-15539, HY-14558, AX8152373, CAS-87760-53-0, ST24049324, D08561, (1R*,2S*,3R*,4S*)-N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-2,3-norbornanedicarboximide citrate salt, (1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione, (1S,2R,6S,7R)-4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione, 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aalpha,4beta,7beta,7aalpha)-, tandospirone citrate, metanopirone citrate, Sediel (TN), D06OSM, CID 5378, CID91273, SM 3997, B1199, 112457-95-1,

Complexity	572
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	383.232g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	383.496g/mol
Monoisotopic Mass	383.232g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	69.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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