A1AF6
Summary
| Name: | (8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one |
| Formula: | C24 H31 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 421.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one |
| OpenEye OEToolkits | 2.0.7 | 8-[3-[(3~{S})-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxidanylidene-4~{H}-1,2,4-triazol-1-yl]-1~{H}-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1Nc2c(cccc2C=C1)N1N=C(NC1=O)C1CCCN(CCC2CCCCC2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C24H31N5O2/c30-21-12-11-18-8-4-10-20(22(18)25-21)29-24(31)26-23(27-29)19-9-5-14-28(16-19)15-13-17-6-2-1-3-7-17/h4,8,10-12,17,19H,1-3,5-7,9,13-16H2,(H,25,30)(H,26,27,31)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | PKPAUALIHFTDDG-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1Nc2c(cccc2N3N=C(NC3=O)[C@H]4CCCN(CCC5CCCCC5)C4)C=C1 |
| SMILES | CACTVS | 3.385 | O=C1Nc2c(cccc2N3N=C(NC3=O)[CH]4CCCN(CCC5CCCCC5)C4)C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)N3C(=O)NC(=N3)[C@H]4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)N3C(=O)NC(=N3)C4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2 |
