7DN
Summary
Name: | 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid |
Formula: | C30 H35 N3 O3 |
Formal charge: | 0 |
Formula weight: | 485.617 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid |
OpenEye OEToolkits | 2.0.6 | 2-[2-[(1~{S},2~{S})-2-[[1-(8-methylquinolin-2-yl)piperidin-4-yl]carbonylamino]cyclopentyl]ethyl]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OC(=O)c5c(CCC4C(NC(C3CCN(c1ccc2c(n1)c(ccc2)C)CC3)=O)CCC4)cccc5 |
InChI | InChI | 1.03 | InChI=1S/C30H35N3O3/c1-20-6-4-9-23-14-15-27(32-28(20)23)33-18-16-24(17-19-33)29(34)31-26-11-5-8-22(26)13-12-21-7-2-3-10-25(21)30(35)36/h2-4,6-7,9-10,14-15,22,24,26H,5,8,11-13,16-19H2,1H3,(H,31,34)(H,35,36)/t22-,26-/m0/s1 |
InChIKey | InChI | 1.03 | NLKZRAQTODORFW-NVQXNPDNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(O)=O |
SMILES | CACTVS | 3.385 | Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[CH]4CCC[CH]4CCc5ccccc5C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)NC4CCCC4CCc5ccccc5C(=O)O |