A1A6A
Summary
| Name: | (2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| Formula: | C24 H31 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 409.521 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-phenyl-2-[(3~{R})-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C24H31N3O3/c28-24(29)22(18-7-2-1-3-8-18)27-15-13-21(17-27)30-16-5-4-10-20-12-11-19-9-6-14-25-23(19)26-20/h1-3,7-8,11-12,21-22H,4-6,9-10,13-17H2,(H,25,26)(H,28,29)/t21?,22-/m0/s1 |
| InChIKey | InChI | 1.06 | QINAXTDOZGVHAX-KEKNWZKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(n3)NCCC4 |
