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

C28H37N3O3 — CID 58994959

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-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-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58994959) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-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-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
• PubChem CID: 58994959
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
• SMILES: Cc1cnc(C(=O)Nc2ccc(C3(O)CC4(C)CCC(C)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C28H37N3O3/c1-18-15-29-23(30-18)24(32)31-22-7-6-20(14-21(22)19-8-10-25(2,3)11-9-19)28(33)16-26(4)12-13-27(5,17-28)34-26/h6-8,14-15,33H,9-13,16-17H2,1-5H3,(H,29,30)(H,31,32)
• InChIKey: WATMWFQQSWNUSO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.87
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-1,5-dimethyl-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-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58994959) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-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-1,5-dimethyl-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-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3(O)CC4(C)CCC(C)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.

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

The InChIKey is WATMWFQQSWNUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-18-15-29-23(30-18)24(32)31-22-7-6-20(14-21(22)19-8-10-25(2,3)11-9-19)28(33)16-26(4)12-13-27(5,17-28)34-26/h6-8,14-15,33H,9-13,16-17H2,1-5H3,(H,29,30)(H,31,32).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-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-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 5.87, 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-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).