A1L07
3,6,6-trimethyl-~{N}-[(2~{S})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
| Created: | 2024-04-24 |
| Last modified: | 2025-01-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 80 |
| Chiral Atom Count | 1 |
| Bond Count | 83 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | 3,6,6-trimethyl-~{N}-[(2~{S})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | 3,6,6-trimethyl-~{N}-[(2~{S})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| Formula | C30 H42 N4 O4 |
| Molecular Weight | 522.679 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccc(OC4CCN(C)CC4)cc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(=O)Nc1ccc(cc1)OC2CCN(CC2)C)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C |
| Canonical SMILES | CACTVS | 3.385 | CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccc(OC4CCN(C)CC4)cc3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C(=O)Nc1ccc(cc1)OC2CCN(CC2)C)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C |
| InChI | InChI | 1.06 | InChI=1S/C30H42N4O4/c1-6-7-8-23(33-29(37)27-19(2)26-24(32-27)17-30(3,4)18-25(26)35)28(36)31-20-9-11-21(12-10-20)38-22-13-15-34(5)16-14-22/h9-12,22-23,32H,6-8,13-18H2,1-5H3,(H,31,36)(H,33,37)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | SANTZUMQHHSQMN-QHCPKHFHSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 168119339 |
