TV1

N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide

Created: 2020-04-01
Last modified:  2020-05-06

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count76
Aromatic Bond Count16
2D diagram of TV1
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Chemical Component Summary

NameN-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-1-[5-(2-methoxyquinolin-3-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-1-methyl-azetidine-3-carboxamide
FormulaC27 H37 N5 O4
Molecular Weight495.614
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O
SMILESCACTVS3.385CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
SMILESOpenEye OEToolkits2.0.7CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O
Canonical SMILESCACTVS3.385 CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(CCCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O
InChIInChI1.03 InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1
InChIKeyInChI1.03 REZJYZJEUVOCFM-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 146027050