5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide

C27H32N4O2 — CID 24826781

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4CCC(C4)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H32N4O2/c1-26(2)9-7-19(8-10-26)22-12-20(27(33)13-17-3-4-18(11-17)14-27)5-6-23(22)31-25(32)24-29-16-21(15-28)30-24/h5-7,12,16-18,33H,3-4,8-11,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNQXPUTJRVVZJQY-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.52
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24826781) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24826781
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CC4CCC(C4)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H32N4O2/c1-26(2)9-7-19(8-10-26)22-12-20(27(33)13-17-3-4-18(11-17)14-27)5-6-23(22)31-25(32)24-29-16-21(15-28)30-24/h5-7,12,16-18,33H,3-4,8-11,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNQXPUTJRVVZJQY-UHFFFAOYSA-N
XLogP5.52
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)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-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide (CID 24826781) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CC4CCC(C4)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is NQXPUTJRVVZJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-26(2)9-7-19(8-10-26)22-12-20(27(33)13-17-3-4-18(11-17)14-27)5-6-23(22)31-25(32)24-29-16-21(15-28)30-24/h5-7,12,16-18,33H,3-4,8-11,13-14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 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-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24826781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).