R9B

N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo

Created: 2014-02-26
Last modified:  2015-02-11

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count66
Aromatic Bond Count18
2D diagram of R9B
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Chemical Component Summary

NameN-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo
Systematic Name (OpenEye OEToolkits)N-[(2S)-1-[(6-chloranyl-2-oxidanylidene-1H-quinolin-4-yl)methylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide
FormulaC29 H23 Cl N4 O5
Molecular Weight542.97
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1ccc2c(c1)C(=CC(=O)N2)CNC(=O)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
SMILESCACTVS3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
Canonical SMILESCACTVS3.385 OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H](C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
InChIInChI1.03 InChI=1S/C29H23ClN4O5/c30-19-7-9-22-20(13-19)18(12-26(36)32-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-28(38)17-6-8-23-21(11-17)25(35)14-27(37)33-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,32,36)(H,34,38)(H2,33,35,37)/t24-/m0/s1
InChIKeyInChI1.03 DNDMLXSODUEUMP-DEOSSOPVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4216226
PubChem 126843252
ChEMBL CHEMBL4216226