methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate

C31H35N3O4 — CID 173006363

About methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate

methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 173006363) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 173006363
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCCC(NC(=O)c2ccc([C@@H](CC(=NO)c3ccnc(C)c3)c3ccccc3C)cc2)C1
• InChI: InChI=1S/C31H35N3O4/c1-20-7-4-5-10-27(20)28(19-29(34-37)24-15-16-32-21(2)17-24)22-11-13-23(14-12-22)30(35)33-26-9-6-8-25(18-26)31(36)38-3/h4-5,7,10-17,25-26,28,37H,6,8-9,18-19H2,1-3H3,(H,33,35)/t25?,26?,28-/m1/s1
• InChIKey: WBRYOQNRPMLUQT-XKHVUIRMSA-N
• XLogP: 5.56
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate (CID 173006363) is methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCCC(NC(=O)c2ccc([C@@H](CC(=NO)c3ccnc(C)c3)c3ccccc3C)cc2)C1.

What is the InChIKey of methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate?

The InChIKey is WBRYOQNRPMLUQT-XKHVUIRMSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-20-7-4-5-10-27(20)28(19-29(34-37)24-15-16-32-21(2)17-24)22-11-13-23(14-12-22)30(35)33-26-9-6-8-25(18-26)31(36)38-3/h4-5,7,10-17,25-26,28,37H,6,8-9,18-19H2,1-3H3,(H,33,35)/t25?,26?,28-/m1/s1.

What are the key properties of methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate?

methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 173006363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).