N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C55H72N10O3 — CID 91077300

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 91077300) has the molecular formula C55H72N10O3 and a molecular weight of 921.25 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 91077300
• Molecular Formula: C55H72N10O3
• Molecular Weight: 921.25 g/mol
• Exact Mass: 920.58
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C(C)N3C[C@@H](C)N[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C28H37N5O.C27H35N5O2/c1-7-23-15-29-26(31-23)27(34)32-25-9-8-22(20(4)33-16-18(2)30-19(3)17-33)14-24(25)21-10-12-28(5,6)13-11-21;1-4-22-18-28-25(29-22)26(34)30-24-6-5-20(19-32-13-11-31(12-14-32)15-16-33)17-23(24)21-7-9-27(2,3)10-8-21/h1,8-10,14-15,18-20,30H,11-13,16-17H2,2-6H3,(H,29,31)(H,32,34);1,5-7,17-18,33H,8-16,19H2,2-3H3,(H,28,29)(H,30,34)/t18-,19+,20?
• InChIKey: WGRVAGHBKUKHLF-IIPFOPBBSA-N
• XLogP: 8.33
• TPSA: 157.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.25
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 91077300) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C(C)N3C[C@@H](C)N[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is WGRVAGHBKUKHLF-IIPFOPBBSA-N. The full InChI is InChI=1S/C28H37N5O.C27H35N5O2/c1-7-23-15-29-26(31-23)27(34)32-25-9-8-22(20(4)33-16-18(2)30-19(3)17-33)14-24(25)21-10-12-28(5,6)13-11-21;1-4-22-18-28-25(29-22)26(34)30-24-6-5-20(19-32-13-11-31(12-14-32)15-16-33)17-23(24)21-7-9-27(2,3)10-8-21/h1,8-10,14-15,18-20,30H,11-13,16-17H2,2-6H3,(H,29,31)(H,32,34);1,5-7,17-18,33H,8-16,19H2,2-3H3,(H,28,29)(H,30,34)/t18-,19+,20?;.

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 921.25 g/mol, XLogP of 8.33, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91077300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).