N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C54H66N6O6 — CID 91145570

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 91145570) has the molecular formula C54H66N6O6 and a molecular weight of 895.16 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 91145570
• Molecular Formula: C54H66N6O6
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.50
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/2C27H33N3O3/c2*1-6-21-16-28-24(29-21)25(31)30-23-8-7-20(27(32)14-17(2)33-18(3)15-27)13-22(23)19-9-11-26(4,5)12-10-19/h2*1,7-9,13,16-18,32H,10-12,14-15H2,2-5H3,(H,28,29)(H,30,31)/t2*17-,18+,27?
• InChIKey: IVNZJRZNRKETRL-ZHYSJQILSA-N
• XLogP: 10.02
• TPSA: 174.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 91145570) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is IVNZJRZNRKETRL-ZHYSJQILSA-N. The full InChI is InChI=1S/2C27H33N3O3/c2*1-6-21-16-28-24(29-21)25(31)30-23-8-7-20(27(32)14-17(2)33-18(3)15-27)13-22(23)19-9-11-26(4,5)12-10-19/h2*1,7-9,13,16-18,32H,10-12,14-15H2,2-5H3,(H,28,29)(H,30,31)/t2*17-,18+,27?.

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 895.16 g/mol, XLogP of 10.02, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91145570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).