PB9

methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate

Created: 2007-10-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count77
Aromatic Bond Count17
2D diagram of PB9
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Chemical Component Summary

Namemethyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
Systematic Name (OpenEye OEToolkits)methyl 4-[[[(3S)-6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonyl-amino]methyl]piperidine-1-carboxylate
FormulaC28 H33 N7 O4 S
Molecular Weight563.671
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3)Cc4cncn4C)S(=O)(=O)c5ncccc5
SMILESCACTVS3.341COC(=O)N1CCC(CC1)CN([CH]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5
SMILESOpenEye OEToolkits1.5.0Cn1cncc1CN2CC(Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5
Canonical SMILESCACTVS3.341 COC(=O)N1CCC(CC1)CN([C@@H]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5
Canonical SMILESOpenEye OEToolkits1.5.0 Cn1cncc1CN2C[C@H](Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5
InChIInChI1.03 InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyInChI1.03 BRIVIXLMMUIBJY-DEOSSOPVSA-N

Related Resource References

Resource NameReference
PubChem 17758322