L2N
~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
| Created: | 2019-07-16 |
| Last modified: | 2020-12-09 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 63 |
| Chiral Atom Count | 0 |
| Bond Count | 66 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
| Formula | C23 H30 N4 O5 S |
| Molecular Weight | 474.573 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCN(C)CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCN(CC4)C)CCCCC2=O |
| Canonical SMILES | CACTVS | 3.385 | COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCN(C)CC4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCN(CC4)C)CCCCC2=O |
| InChI | InChI | 1.03 | InChI=1S/C23H30N4O5S/c1-15-21-17(6-4-5-7-19(21)28)22(24-15)23(29)25-18-14-16(8-9-20(18)32-3)33(30,31)27-12-10-26(2)11-13-27/h8-9,14,24H,4-7,10-13H2,1-3H3,(H,25,29) |
| InChIKey | InChI | 1.03 | AFNYOROEWXANDC-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 149633264 |
