5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C56H72N10O4 — CID 91211852

About 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 91211852) has the molecular formula C56H72N10O4 and a molecular weight of 949.26 g/mol. Its IUPAC name is 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 91211852
• Molecular Formula: C56H72N10O4
• Molecular Weight: 949.26 g/mol
• Exact Mass: 948.57
• IUPAC Name: 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(C)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.CN(C)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1
• InChI: InChI=1S/C30H39N5O2.C26H33N5O2/c1-5-24-21-31-27(32-24)28(36)33-26-7-6-23(20-25(26)22-8-10-29(2,3)11-9-22)30(12-18-37-19-13-30)35-16-14-34(4)15-17-35;1-25(2)9-7-18(8-10-25)21-15-19(26(31(3)4)11-13-33-14-12-26)5-6-22(21)30-24(32)23-28-17-20(16-27)29-23/h1,6-8,20-21H,9-19H2,2-4H3,(H,31,32)(H,33,36);5-7,15,17H,8-14H2,1-4H3,(H,28,29)(H,30,32)
• InChIKey: ROKYCXVNLCCMBH-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 167.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.26
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 91211852) is 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(C)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.CN(C)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1.

What is the InChIKey of 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is ROKYCXVNLCCMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2.C26H33N5O2/c1-5-24-21-31-27(32-24)28(36)33-26-7-6-23(20-25(26)22-8-10-29(2,3)11-9-22)30(12-18-37-19-13-30)35-16-14-34(4)15-17-35;1-25(2)9-7-18(8-10-25)21-15-19(26(31(3)4)11-13-33-14-12-26)5-6-22(21)30-24(32)23-28-17-20(16-27)29-23/h1,6-8,20-21H,9-19H2,2-4H3,(H,31,32)(H,33,36);5-7,15,17H,8-14H2,1-4H3,(H,28,29)(H,30,32).

What are the key properties of 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 949.26 g/mol, XLogP of 9.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91211852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).