About N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide (PubChem CID 11329760) has the molecular formula C27H29N7O2S
and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide.
Molecular Properties
| Compound Name | N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide |
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| PubChem CID | 11329760 |
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| Molecular Formula | C27H29N7O2S |
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| Molecular Weight | 515.64 g/mol |
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| Exact Mass | 515.21 |
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| IUPAC Name | N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide |
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| SMILES | Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 |
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| InChI | InChI=1S/C27H29N7O2S/c1-20-6-4-5-7-22(20)14-34(37(35,36)27-17-31(2)19-30-27)24-11-23-10-21(12-28)8-9-26(23)33(15-24)16-25-13-29-18-32(25)3/h4-10,13,17-19,24H,11,14-16H2,1-3H3 |
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| InChIKey | LNNRPGCPPFJQSP-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 100.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.64 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The IUPAC name of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide (CID 11329760) is N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide.
What is the SMILES notation for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The canonical SMILES for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide is Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The InChIKey is LNNRPGCPPFJQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-20-6-4-5-7-22(20)14-34(37(35,36)27-17-31(2)19-30-27)24-11-23-10-21(12-28)8-9-26(23)33(15-24)16-25-13-29-18-32(25)3/h4-10,13,17-19,24H,11,14-16H2,1-3H3.
What are the key properties of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide has a molecular weight of 515.64 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 11329760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).