A1J83
Summary
| Name: | ~{N}-[2-[(1~{R},2~{S})-2-[[(2~{S},5~{S})-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-6-methoxy-1~{H}-indole-2-carboxamide |
| Formula: | C26 H33 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 463.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[(1~{R},2~{S})-2-[[(2~{S},5~{S})-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-6-methoxy-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H33N5O3/c1-16-15-34-24(19-4-6-25(27)29-12-19)14-31(16)13-20-9-17(20)7-8-28-26(32)23-10-18-3-5-21(33-2)11-22(18)30-23/h3-6,10-12,16-17,20,24,30H,7-9,13-15H2,1-2H3,(H2,27,29)(H,28,32)/t16-,17-,20+,24+/m0/s1 |
| InChIKey | InChI | 1.06 | JVRHWGJDTZIAGM-FSCJKDELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2cc([nH]c2c1)C(=O)NCC[C@H]3C[C@@H]3CN4C[C@@H](OC[C@@H]4C)c5ccc(N)nc5 |
| SMILES | CACTVS | 3.385 | COc1ccc2cc([nH]c2c1)C(=O)NCC[CH]3C[CH]3CN4C[CH](OC[CH]4C)c5ccc(N)nc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3cc4ccc(cc4[nH]3)OC)c5ccc(nc5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccc(cc4[nH]3)OC)c5ccc(nc5)N |
