methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate

C31H41N5O3 — CID 166734338

About methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate

methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate (PubChem CID 166734338) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate
• PubChem CID: 166734338
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate
• SMILES: COC(=O)NC(C)(/C=C\C(C)C)CC(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
• InChI: InChI=1S/C31H41N5O3/c1-20(2)10-15-31(6,36-29(38)39-7)17-21(3)23-8-9-26(35-28(37)27-33-19-24(18-32)34-27)25(16-23)22-11-13-30(4,5)14-12-22/h8-11,15-16,19-21H,12-14,17H2,1-7H3,(H,33,34)(H,35,37)(H,36,38)/b15-10-
• InChIKey: VMXMQYXZSHCRSY-GDNBJRDFSA-N
• XLogP: 6.95
• TPSA: 119.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate?

The IUPAC name of methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate (CID 166734338) is methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate.

What is the SMILES notation for methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate?

The canonical SMILES for methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate is COC(=O)NC(C)(/C=C\C(C)C)CC(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.

What is the InChIKey of methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate?

The InChIKey is VMXMQYXZSHCRSY-GDNBJRDFSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-20(2)10-15-31(6,36-29(38)39-7)17-21(3)23-8-9-26(35-28(37)27-33-19-24(18-32)34-27)25(16-23)22-11-13-30(4,5)14-12-22/h8-11,15-16,19-21H,12-14,17H2,1-7H3,(H,33,34)(H,35,37)(H,36,38)/b15-10-.

What are the key properties of methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate?

methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(Z)-2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4,7-dimethyloct-5-en-4-yl]carbamate is sourced from PubChem (CID 166734338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).