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

C28H34N4O3 — CID 58995069

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58995069) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide
• PubChem CID: 58995069
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide
• SMILES: CC1(C)CC=C(c2cc(C3(O)CC4(C)CCC(C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C28H34N4O3/c1-25(2)9-7-18(8-10-25)21-13-19(28(34)16-26(3)11-12-27(4,17-28)35-26)5-6-22(21)32-24(33)23-30-15-20(14-29)31-23/h5-7,13,15,34H,8-12,16-17H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: PQFUJEPEMVYVNH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 111.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide (CID 58995069) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide.

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

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CC4(C)CCC(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)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide?

The InChIKey is PQFUJEPEMVYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-25(2)9-7-18(8-10-25)21-13-19(28(34)16-26(3)11-12-27(4,17-28)35-26)5-6-22(21)32-24(33)23-30-15-20(14-29)31-23/h5-7,13,15,34H,8-12,16-17H2,1-4H3,(H,30,31)(H,32,33).

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 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)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).