N2L
Summary
| Name: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide |
| Formula: | C47 H53 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 860.031 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C47H53N7O7S/c55-46(51-62(58,59)37-10-12-41(43(26-37)54(56)57)49-29-31-14-22-60-23-15-31)40-11-9-34(25-44(40)61-36-24-33-13-18-48-45(33)50-30-36)52-20-16-47(17-21-52)27-35(28-47)53-19-3-6-42(53)39-5-2-1-4-38(39)32-7-8-32/h1-2,4-5,9-13,18,24-26,30-32,35,42,49H,3,6-8,14-17,19-23,27-29H2,(H,48,50)(H,51,55)/t42-/m0/s1 |
| InChIKey | InChI | 1.06 | IVXFXSGHRVGVIZ-WBCKFURZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)N6CCC7(CC6)CC(C7)N8CCC[C@H]8c9ccccc9C%10CC%10 |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)N6CCC7(CC6)CC(C7)N8CCC[CH]8c9ccccc9C%10CC%10 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)[C@@H]2CCCN2C3CC4(C3)CCN(CC4)c5ccc(c(c5)Oc6cc7cc[nH]c7nc6)C(=O)NS(=O)(=O)c8ccc(c(c8)[N+](=O)[O-])NCC9CCOCC9)C1CC1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C2CC2)C3CCCN3C4CC5(C4)CCN(CC5)c6ccc(c(c6)Oc7cc8cc[nH]c8nc7)C(=O)NS(=O)(=O)c9ccc(c(c9)[N+](=O)[O-])NCC1CCOCC1 |
