5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

C27H29N5O2 — CID 172628527

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 172628527) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
• PubChem CID: 172628527
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
• SMILES: CC1(C)CC=C(c2nc(C3=CC4(C)C=CC(C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C27H29N5O2/c1-25(2)9-7-17(8-10-25)22-21(32-24(33)23-29-16-19(15-28)30-23)6-5-20(31-22)18-13-26(3)11-12-27(4,14-18)34-26/h5-7,11-13,16H,8-10,14H2,1-4H3,(H,29,30)(H,32,33)
• InChIKey: WNOQLJMGSZGJAM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 172628527) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3=CC4(C)C=CC(C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.

What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

The InChIKey is WNOQLJMGSZGJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-25(2)9-7-17(8-10-25)22-21(32-24(33)23-29-16-19(15-28)30-23)6-5-20(31-22)18-13-26(3)11-12-27(4,14-18)34-26/h5-7,11-13,16H,8-10,14H2,1-4H3,(H,29,30)(H,32,33).

What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 172628527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).