PBH
Summary
| Name: | (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one |
| Formula: | C34 H40 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 596.719 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (6aS)-2-methoxy-3-[3-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]propoxy]-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7 |
| SMILES | CACTVS | 3.352 | COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7CN6 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5cc6c(cc5OC)C(=O)N7CCCC7CN6 |
| InChI | InChI | 1.03 | InChI=1S/C34H40N6O4/c1-38-13-15-39(16-14-38)24-8-11-28-30(19-24)37-33(36-28)23-6-9-26(10-7-23)43-17-4-18-44-32-21-29-27(20-31(32)42-2)34(41)40-12-3-5-25(40)22-35-29/h6-11,19-21,25,35H,3-5,12-18,22H2,1-2H3,(H,36,37)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | FHYBNKKZFOFFND-VWLOTQADSA-N |
