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

C52H64N8O6 — CID 159585623

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 159585623) has the molecular formula C52H64N8O6 and a molecular weight of 897.13 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
• PubChem CID: 159585623
• Molecular Formula: C52H64N8O6
• Molecular Weight: 897.13 g/mol
• Exact Mass: 896.49
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
• SMILES: C[C@@H]1CC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)C[C@H](C)O1.C[C@@H]1CC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)C[C@H](C)O1
• InChI: InChI=1S/2C26H32N4O3/c2*1-16-12-26(32,13-17(2)33-16)19-5-6-22(30-24(31)23-28-15-20(14-27)29-23)21(11-19)18-7-9-25(3,4)10-8-18/h2*5-7,11,15-17,32H,8-10,12-13H2,1-4H3,(H,28,29)(H,30,31)/t2*16-,17+,26?
• InChIKey: MJOOOCMUCUEPEA-DTBSEQSKSA-N
• XLogP: 9.80
• TPSA: 222.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.13
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 159585623) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

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

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is C[C@@H]1CC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)C[C@H](C)O1.C[C@@H]1CC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)C[C@H](C)O1.

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

The InChIKey is MJOOOCMUCUEPEA-DTBSEQSKSA-N. The full InChI is InChI=1S/2C26H32N4O3/c2*1-16-12-26(32,13-17(2)33-16)19-5-6-22(30-24(31)23-28-15-20(14-27)29-23)21(11-19)18-7-9-25(3,4)10-8-18/h2*5-7,11,15-17,32H,8-10,12-13H2,1-4H3,(H,28,29)(H,30,31)/t2*16-,17+,26?.

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 897.13 g/mol, XLogP of 9.80, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 159585623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).