C0I
Summary
| Name: | (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide |
| Formula: | C40 H46 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 642.832 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H46N6O2/c47-39(43-23-20-30-25-44-35-13-4-1-10-32(30)35)29-18-16-28(17-19-29)26-46-24-7-9-31(27-46)40(48)42-22-8-21-41-38-33-11-2-5-14-36(33)45-37-15-6-3-12-34(37)38/h1-2,4-5,10-11,13-14,16-19,25,31,44H,3,6-9,12,15,20-24,26-27H2,(H,41,45)(H,42,48)(H,43,47)/t31-/m0/s1 |
| InChIKey | InChI | 1.06 | XQXLUAZIHQBRBM-HKBQPEDESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67 |
| SMILES | CACTVS | 3.385 | O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc(cc3)CN4CCCC(C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7 |
