N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C26H33N3O3 — CID 58994948

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58994948) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
• PubChem CID: 58994948
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
• SMILES: Cc1cnc(C(=O)Nc2ccc(C3(O)CC4CCC(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C26H33N3O3/c1-16-15-27-23(28-16)24(30)29-22-7-4-18(26(31)13-19-5-6-20(14-26)32-19)12-21(22)17-8-10-25(2,3)11-9-17/h4,7-8,12,15,19-20,31H,5-6,9-11,13-14H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: VYVUWBIZMLRIDT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58994948) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3(O)CC4CCC(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The InChIKey is VYVUWBIZMLRIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-16-15-27-23(28-16)24(30)29-22-7-4-18(26(31)13-19-5-6-20(14-26)32-19)12-21(22)17-8-10-25(2,3)11-9-17/h4,7-8,12,15,19-20,31H,5-6,9-11,13-14H2,1-3H3,(H,27,28)(H,29,30).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).