N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C27H32N4O3 — CID 58994952

About N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994952) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 58994952
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H32N4O3/c1-5-21-17-28-24(29-21)25(33)30-23-7-6-20(27(34)12-14-31(15-13-27)18(2)32)16-22(23)19-8-10-26(3,4)11-9-19/h1,6-8,16-17,34H,9-15H2,2-4H3,(H,28,29)(H,30,33)
• InChIKey: LSGNLFKGFHHGNB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994952) is N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is LSGNLFKGFHHGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-5-21-17-28-24(29-21)25(33)30-23-7-6-20(27(34)12-14-31(15-13-27)18(2)32)16-22(23)19-8-10-26(3,4)11-9-19/h1,6-8,16-17,34H,9-15H2,2-4H3,(H,28,29)(H,30,33).

What are the key properties of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).