N53
N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide
| Created: | 2012-04-04 |
| Last modified: | 2014-09-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 78 |
| Chiral Atom Count | 1 |
| Bond Count | 83 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide |
| Systematic Name (OpenEye OEToolkits) | N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide |
| Formula | C33 H36 N6 O3 |
| Molecular Weight | 564.677 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c2cccc(Oc1ccccc1)c2)Nc3c6c(nn3)C(N(C(=O)N5C(Cc4ccccc4)CN(C)CC5)C6)(C)C |
| SMILES | CACTVS | 3.385 | CN1CCN([CH](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(CC5Cc6ccccc6)C)C |
| Canonical SMILES | CACTVS | 3.385 | CN1CCN([C@H](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(C[C@@H]5Cc6ccccc6)C)C |
| InChI | InChI | 1.03 | InChI=1S/C33H36N6O3/c1-33(2)29-28(22-39(33)32(41)38-18-17-37(3)21-25(38)19-23-11-6-4-7-12-23)30(36-35-29)34-31(40)24-13-10-16-27(20-24)42-26-14-8-5-9-15-26/h4-16,20,25H,17-19,21-22H2,1-3H3,(H2,34,35,36,40)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | VGRHRLOVUZTBHT-VWLOTQADSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 57523643 |
| ChEMBL | CHEMBL2064557 |
