A1I47
Summary
| Name: | 4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide |
| Formula: | C28 H37 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 523.624 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H37N5O5/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26(34)6-4-16-38-25-18-22-21(17-24(25)37-2)28(36)33-11-3-5-23(33)27(35)30-22/h7-10,17-18,23,27,30,35H,3-6,11-16H2,1-2H3,(H,29,34)/t23-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | YIRFQMMIJFIHKS-HOFKKMOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5 |
| SMILES | CACTVS | 3.385 | COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5[C@@H](N4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCCC5C(N4)O |
