4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C27H36N8O2Si — CID 58754822

IUPAC4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(Cc3nn[nH]n3)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C27H36N8O2Si/c1-27(2)10-8-20(9-11-27)22-14-19(15-24-31-33-34-32-24)6-7-23(22)30-26(36)25-29-21(16-28)17-35(25)18-37-12-13-38(3,4)5/h6-8,14,17H,9-13,15,18H2,1-5H3,(H,30,36)(H,31,32,33,34)
InChIKeyFRRMLKIBAOOMMV-UHFFFAOYSA-N
MW532.73 g/mol
LogP5.02
Rot. Bonds10

About 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 58754822) has the molecular formula C27H36N8O2Si and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
PubChem CID58754822
Molecular FormulaC27H36N8O2Si
Molecular Weight532.73 g/mol
Exact Mass532.27
IUPAC Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(Cc3nn[nH]n3)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C27H36N8O2Si/c1-27(2)10-8-20(9-11-27)22-14-19(15-24-31-33-34-32-24)6-7-23(22)30-26(36)25-29-21(16-28)17-35(25)18-37-12-13-38(3,4)5/h6-8,14,17H,9-13,15,18H2,1-5H3,(H,30,36)(H,31,32,33,34)
InChIKeyFRRMLKIBAOOMMV-UHFFFAOYSA-N
XLogP5.02
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)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 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 58754822) is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is CC1(C)CC=C(c2cc(Cc3nn[nH]n3)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1.
What is the InChIKey of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is FRRMLKIBAOOMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2Si/c1-27(2)10-8-20(9-11-27)22-14-19(15-24-31-33-34-32-24)6-7-23(22)30-26(36)25-29-21(16-28)17-35(25)18-37-12-13-38(3,4)5/h6-8,14,17H,9-13,15,18H2,1-5H3,(H,30,36)(H,31,32,33,34).
What are the key properties of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 58754822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).