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

C26H34N6O2 — CID 58994593

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H34N6O2/c1-26(2)7-5-20(6-8-26)22-15-19(18-32-11-9-31(10-12-32)13-14-33)3-4-23(22)30-25(34)24-28-17-21(16-27)29-24/h3-5,15,17,33H,6-14,18H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyZRBHOXZJRFQVDF-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.24
Rot. Bonds7

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994593) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994593
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H34N6O2/c1-26(2)7-5-20(6-8-26)22-15-19(18-32-11-9-31(10-12-32)13-14-33)3-4-23(22)30-25(34)24-28-17-21(16-27)29-24/h3-5,15,17,33H,6-14,18H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyZRBHOXZJRFQVDF-UHFFFAOYSA-N
XLogP3.24
TPSA108.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide (CID 58994593) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is ZRBHOXZJRFQVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-26(2)7-5-20(6-8-26)22-15-19(18-32-11-9-31(10-12-32)13-14-33)3-4-23(22)30-25(34)24-28-17-21(16-27)29-24/h3-5,15,17,33H,6-14,18H2,1-2H3,(H,28,29)(H,30,34).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 3.24, 7 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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).