5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

C29H40N6O2 — CID 58994468

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCOCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C29H40N6O2/c1-28(2)10-8-21(9-11-28)24-18-22(29(3,4)35-14-12-34(13-15-35)16-17-37-5)6-7-25(24)33-27(36)26-31-20-23(19-30)32-26/h6-8,18,20H,9-17H2,1-5H3,(H,31,32)(H,33,36)
InChIKeyMWSYDGNFQSXUAU-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.63
Rot. Bonds8

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994468) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994468
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCOCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C29H40N6O2/c1-28(2)10-8-21(9-11-28)24-18-22(29(3,4)35-14-12-34(13-15-35)16-17-37-5)6-7-25(24)33-27(36)26-31-20-23(19-30)32-26/h6-8,18,20H,9-17H2,1-5H3,(H,31,32)(H,33,36)
InChIKeyMWSYDGNFQSXUAU-UHFFFAOYSA-N
XLogP4.63
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58994468) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is MWSYDGNFQSXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-28(2)10-8-21(9-11-28)24-18-22(29(3,4)35-14-12-34(13-15-35)16-17-37-5)6-7-25(24)33-27(36)26-31-20-23(19-30)32-26/h6-8,18,20H,9-17H2,1-5H3,(H,31,32)(H,33,36).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).