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

C29H40N6O2 — CID 58994383

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H40N6O2/c1-28(2)9-7-21(8-10-28)24-17-22(29(3,4)20-35-13-11-34(12-14-35)15-16-36)5-6-25(24)33-27(37)26-31-19-23(18-30)32-26/h5-7,17,19,36H,8-16,20H2,1-4H3,(H,31,32)(H,33,37)
InChIKeyVZBIYJBIGRPSOL-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.01
Rot. Bonds8

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994383) 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-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994383
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H40N6O2/c1-28(2)9-7-21(8-10-28)24-17-22(29(3,4)20-35-13-11-34(12-14-35)15-16-36)5-6-25(24)33-27(37)26-31-19-23(18-30)32-26/h5-7,17,19,36H,8-16,20H2,1-4H3,(H,31,32)(H,33,37)
InChIKeyVZBIYJBIGRPSOL-UHFFFAOYSA-N
XLogP4.01
TPSA108.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58994383) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is VZBIYJBIGRPSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-28(2)9-7-21(8-10-28)24-17-22(29(3,4)20-35-13-11-34(12-14-35)15-16-36)5-6-25(24)33-27(37)26-31-19-23(18-30)32-26/h5-7,17,19,36H,8-16,20H2,1-4H3,(H,31,32)(H,33,37).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 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-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).