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

C27H36N6O — CID 24874886

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C27H36N6O/c1-26(2)10-8-19(9-11-26)22-16-20(27(3,4)33-14-12-32(5)13-15-33)6-7-23(22)31-25(34)24-29-18-21(17-28)30-24/h6-8,16,18H,9-15H2,1-5H3,(H,29,30)(H,31,34)
InChIKeyPABZNWOXICIOPN-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.61
Rot. Bonds5

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874886) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874886
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C27H36N6O/c1-26(2)10-8-19(9-11-26)22-16-20(27(3,4)33-14-12-32(5)13-15-33)6-7-23(22)31-25(34)24-29-18-21(17-28)30-24/h6-8,16,18H,9-15H2,1-5H3,(H,29,30)(H,31,34)
InChIKeyPABZNWOXICIOPN-UHFFFAOYSA-N
XLogP4.61
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874886) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CN1CCN(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-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is PABZNWOXICIOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-26(2)10-8-19(9-11-26)22-16-20(27(3,4)33-14-12-32(5)13-15-33)6-7-23(22)31-25(34)24-29-18-21(17-28)30-24/h6-8,16,18H,9-15H2,1-5H3,(H,29,30)(H,31,34).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 460.63 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).