butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate

C31H41N5O4 — CID 90457017

About butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate

butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate (PubChem CID 90457017) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate
• PubChem CID: 90457017
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate
• SMILES: CCCCOC(=O)C1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1
• InChI: InChI=1S/C31H41N5O4/c1-7-8-15-39-28(38)31(6)17-21(16-30(4,5)40-31)23-9-10-24(36-27(37)26-33-19-22(18-32)34-26)25(35-23)20-11-13-29(2,3)14-12-20/h9-11,19,21H,7-8,12-17H2,1-6H3,(H,33,34)(H,36,37)
• InChIKey: CGLPICPDELBNKO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 129.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

The IUPAC name of butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate (CID 90457017) is butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate.

What is the SMILES notation for butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

The canonical SMILES for butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate is CCCCOC(=O)C1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1.

What is the InChIKey of butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

The InChIKey is CGLPICPDELBNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-7-8-15-39-28(38)31(6)17-21(16-30(4,5)40-31)23-9-10-24(36-27(37)26-33-19-22(18-32)34-26)25(35-23)20-11-13-29(2,3)14-12-20/h9-11,19,21H,7-8,12-17H2,1-6H3,(H,33,34)(H,36,37).

What are the key properties of butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate is sourced from PubChem (CID 90457017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).