TV7

(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide

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

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count2
Bond Count90
Aromatic Bond Count16
2D diagram of TV7
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Chemical Component Summary

Name(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S})-6-ethyl-~{N}-[(1~{S})-1-[5-(2-methoxyquinolin-3-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
FormulaC32 H45 N5 O4
Molecular Weight563.731
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(C)C(CCCCCC(c3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC45CCN(CC)CC4)(O)O
SMILESCACTVS3.385CCN1CCC2(CC1)C[CH]2C(=O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC
SMILESOpenEye OEToolkits2.0.7CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CC45CCN(CC5)CC)(O)O
Canonical SMILESCACTVS3.385 CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(CCCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C@H]4CC45CCN(CC5)CC)(O)O
InChIInChI1.03 InChI=1S/C32H45N5O4/c1-4-32(39,40)14-10-6-7-13-26(35-29(38)24-20-31(24)15-17-37(5-2)18-16-31)28-33-21-27(34-28)23-19-22-11-8-9-12-25(22)36-30(23)41-3/h8-9,11-12,19,21,24,26,39-40H,4-7,10,13-18,20H2,1-3H3,(H,33,34)(H,35,38)/t24-,26+/m1/s1
InChIKeyInChI1.03 YPIRISRXAGVBOC-RSXGOPAZSA-N

Related Resource References

Resource NameReference
PubChem 146027051