N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

C58H80N10O3 — CID 91554161

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 91554161) has the molecular formula C58H80N10O3 and a molecular weight of 965.34 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
• PubChem CID: 91554161
• Molecular Formula: C58H80N10O3
• Molecular Weight: 965.34 g/mol
• Exact Mass: 964.64
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(CC)CC4)CCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.COCCNC1(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1
• InChI: InChI=1S/C30H40N6O.C28H40N4O2/c1-5-23-21-31-27(32-23)28(37)33-24-9-10-25(34-26(24)22-11-15-29(3,4)16-12-22)30(13-7-8-14-30)36-19-17-35(6-2)18-20-36;1-20-19-29-25(31-20)26(33)32-24-9-8-22(18-23(24)21-10-14-27(2,3)15-11-21)28(30-16-17-34-4)12-6-5-7-13-28/h1,9-11,21H,6-8,12-20H2,2-4H3,(H,31,32)(H,33,37);8-10,18-19,30H,5-7,11-17H2,1-4H3,(H,29,31)(H,32,33)
• InChIKey: BFWQOKATEINVIT-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 156.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.34
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 91554161) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(CC)CC4)CCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.COCCNC1(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?

The InChIKey is BFWQOKATEINVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O.C28H40N4O2/c1-5-23-21-31-27(32-23)28(37)33-24-9-10-25(34-26(24)22-11-15-29(3,4)16-12-22)30(13-7-8-14-30)36-19-17-35(6-2)18-20-36;1-20-19-29-25(31-20)26(33)32-24-9-8-22(18-23(24)21-10-14-27(2,3)15-11-21)28(30-16-17-34-4)12-6-5-7-13-28/h1,9-11,21H,6-8,12-20H2,2-4H3,(H,31,32)(H,33,37);8-10,18-19,30H,5-7,11-17H2,1-4H3,(H,29,31)(H,32,33).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 965.34 g/mol, XLogP of 11.00, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(4-ethylpiperazin-1-yl)cyclopentyl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91554161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).