About N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 162001365) has the molecular formula C31H29Cl2N3O5
and a molecular weight of 594.50 g/mol. Its IUPAC name is N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide |
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| PubChem CID | 162001365 |
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| Molecular Formula | C31H29Cl2N3O5 |
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| Molecular Weight | 594.50 g/mol |
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| Exact Mass | 593.15 |
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| IUPAC Name | N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide |
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| SMILES | CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2c1=O |
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| InChI | InChI=1S/C31H29Cl2N3O5/c1-17(34-31(40)28-13-12-27(41-28)22-10-8-19(32)14-25(22)33)30(39)35-20-9-11-26-23(15-20)29(38)24(18(2)37)16-36(26)21-6-4-3-5-7-21/h8-17,21H,3-7H2,1-2H3,(H,34,40)(H,35,39)/t17-/m0/s1 |
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| InChIKey | IZKCUXPMOVGJGB-KRWDZBQOSA-N |
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| XLogP | 7.03 |
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| TPSA | 110.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.50 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 162001365) is N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2c1=O.
What is the InChIKey of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is IZKCUXPMOVGJGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H29Cl2N3O5/c1-17(34-31(40)28-13-12-27(41-28)22-10-8-19(32)14-25(22)33)30(39)35-20-9-11-26-23(15-20)29(38)24(18(2)37)16-36(26)21-6-4-3-5-7-21/h8-17,21H,3-7H2,1-2H3,(H,34,40)(H,35,39)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 594.50 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 162001365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).