Structural Complex
Chemical ID: V1S
IUPAC Name: (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1c[nH]c(-c2ccccc2)n1)[C@H]1CC12CCNCC2
InChI: InChI=1S/C18H22N4O/c23-17(15-10-18(15)6-8-19-9-7-18)21-12-14-11-20-16(22-14)13-4-2-1-3-5-13/h1-5,11,15,19H,6-10,12H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChI Key: DGHLXERHJLABED-OAHLLOKOSA-N
Physiochemical Descriptor:
Formula: C28 H38 F N5 O3
Molecular weight: 511.631
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 15
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(1~{S})-1-[5-cyano-2-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-7,7-bis(oxidanyl)nonyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C)CC3)C4)=O)CCCCCC(CC)(O)O
InChI InChI 1.03 InChI=1S/C28H38FN5O3/c1-3-28(36,37)12-6-4-5-7-22(32-26(35)21-17-27(21)13-15-34(2)16-14-27)24-23(18-30)31-25(33-24)19-8-10-20(29)11-9-19/h8-11,21-22,36-37H,3-7,12-17H2,1-2H3,(H,31,33)(H,32,35)/t21-,22+/m1/s1
InChIKey InChI 1.03 HQQQLMWKYHVCDC-YADHBBJMSA-N
SMILES_CANONICAL CACTVS 3.385 CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4
SMILES CACTVS 3.385 CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O
SMILES OpenEye OEToolkits 2.0.7 CCC(CCCCCC(c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O
Chemical Database Mapping
Database Reference ID
PubChem 153835403
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