N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid

C49H56N8O5 — CID 91141808

About N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid

N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 91141808) has the molecular formula C49H56N8O5 and a molecular weight of 837.04 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 91141808
• Molecular Formula: C49H56N8O5
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.44
• IUPAC Name: N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
• SMILES: Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(C#N)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C26H33N3O4.C23H23N5O/c1-16-15-27-22(28-16)23(30)29-21-5-4-19(26(33)12-8-18(9-13-26)24(31)32)14-20(21)17-6-10-25(2,3)11-7-17;1-22(2)8-6-15(7-9-22)17-12-16(23(14-24)10-11-23)4-5-18(17)27-21(29)20-26-13-19(25-3)28-20/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);4-6,12-13H,7-11H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: KXLQPUJIDQBEKD-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 201.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 91141808) is N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(C#N)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is KXLQPUJIDQBEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4.C23H23N5O/c1-16-15-27-22(28-16)23(30)29-21-5-4-19(26(33)12-8-18(9-13-26)24(31)32)14-20(21)17-6-10-25(2,3)11-7-17;1-22(2)8-6-15(7-9-22)17-12-16(23(14-24)10-11-23)4-5-18(17)27-21(29)20-26-13-19(25-3)28-20/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);4-6,12-13H,7-11H2,1-2H3,(H,26,28)(H,27,29).

What are the key properties of N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 837.04 g/mol, XLogP of 10.39, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-cyanocyclopropyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 91141808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).