methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C28H33N7O5S — CID 24777017

About methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 24777017) has the molecular formula C28H33N7O5S and a molecular weight of 579.68 g/mol. Its IUPAC name is methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
• PubChem CID: 24777017
• Molecular Formula: C28H33N7O5S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.23
• IUPAC Name: methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)S(=O)(=O)c2cn(C)cn2)CC1
• InChI: InChI=1S/C28H33N7O5S/c1-32-16-26(31-18-32)41(38,39)35(14-19-4-7-21(8-5-19)28(37)40-3)25-11-22-10-20(12-29)6-9-24(22)34(27(25)36)15-23-13-30-17-33(23)2/h6,9-10,13,16-19,21,25H,4-5,7-8,11,14-15H2,1-3H3
• InChIKey: NHZIJALXHQIHRD-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 143.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 24777017) is methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)S(=O)(=O)c2cn(C)cn2)CC1.

What is the InChIKey of methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?

The InChIKey is NHZIJALXHQIHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5S/c1-32-16-26(31-18-32)41(38,39)35(14-19-4-7-21(8-5-19)28(37)40-3)25-11-22-10-20(12-29)6-9-24(22)34(27(25)36)15-23-13-30-17-33(23)2/h6,9-10,13,16-19,21,25H,4-5,7-8,11,14-15H2,1-3H3.

What are the key properties of methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate?

methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 579.68 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 24777017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).