VUJ
Summary
| Name: | 5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one |
| Formula: | C23 H29 N3 O |
| Formal charge: | 0 |
| Formula weight: | 363.496 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one |
| OpenEye OEToolkits | 2.0.7 | 5-[[4-[(1~{S},4~{R})-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazin-1-yl]methyl]-1~{H}-pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | FHCQTFCSGMYNPX-RBBKRZOGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
| SMILES | CACTVS | 3.385 | Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)C2CCC(C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4 |
