5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide

C31H40N4O2 — CID 166734269

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC[C@@H](C)C(c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1)[C@@H](C)[C@@]1(C)C=CCO1
InChIInChI=1S/C31H40N4O2/c1-7-20(2)27(21(3)31(6)13-8-16-37-31)23-9-10-26(35-29(36)28-33-19-24(18-32)34-28)25(17-23)22-11-14-30(4,5)15-12-22/h8-11,13,17,19-21,27H,7,12,14-16H2,1-6H3,(H,33,34)(H,35,36)/t20-,21-,27?,31-/m1/s1
InChIKeyKCLRTVMNWNSQRO-MPZHKGOYSA-N
MW500.69 g/mol
LogP7.24
Rot. Bonds8

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 166734269) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID166734269
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC[C@@H](C)C(c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1)[C@@H](C)[C@@]1(C)C=CCO1
InChIInChI=1S/C31H40N4O2/c1-7-20(2)27(21(3)31(6)13-8-16-37-31)23-9-10-26(35-29(36)28-33-19-24(18-32)34-28)25(17-23)22-11-14-30(4,5)15-12-22/h8-11,13,17,19-21,27H,7,12,14-16H2,1-6H3,(H,33,34)(H,35,36)/t20-,21-,27?,31-/m1/s1
InChIKeyKCLRTVMNWNSQRO-MPZHKGOYSA-N
XLogP7.24
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide (CID 166734269) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide is CC[C@@H](C)C(c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1)[C@@H](C)[C@@]1(C)C=CCO1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is KCLRTVMNWNSQRO-MPZHKGOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-7-20(2)27(21(3)31(6)13-8-16-37-31)23-9-10-26(35-29(36)28-33-19-24(18-32)34-28)25(17-23)22-11-14-30(4,5)15-12-22/h8-11,13,17,19-21,27H,7,12,14-16H2,1-6H3,(H,33,34)(H,35,36)/t20-,21-,27?,31-/m1/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 500.69 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-4-methyl-2-[(5R)-5-methyl-2H-furan-5-yl]hexan-3-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 166734269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).