1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid

C17H18N4O2 — CID 162657058

IUPAC1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid
SMILESCC1CCN(c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)CC1
InChIInChI=1S/C17H18N4O2/c1-12-4-6-20(7-5-12)16-3-2-14(8-13(16)9-18)21-10-15(17(22)23)19-11-21/h2-3,8,10-12H,4-7H2,1H3,(H,22,23)
InChIKeyCQWGZOFFRMGEOZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.68
Rot. Bonds3

About 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid

1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid (PubChem CID 162657058) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid
PubChem CID162657058
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid
SMILESCC1CCN(c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)CC1
InChIInChI=1S/C17H18N4O2/c1-12-4-6-20(7-5-12)16-3-2-14(8-13(16)9-18)21-10-15(17(22)23)19-11-21/h2-3,8,10-12H,4-7H2,1H3,(H,22,23)
InChIKeyCQWGZOFFRMGEOZ-UHFFFAOYSA-N
XLogP2.68
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid 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 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid (CID 162657058) is 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid is CC1CCN(c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)CC1.
What is the InChIKey of 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is CQWGZOFFRMGEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-4-6-20(7-5-12)16-3-2-14(8-13(16)9-18)21-10-15(17(22)23)19-11-21/h2-3,8,10-12H,4-7H2,1H3,(H,22,23).
What are the key properties of 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid?
1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 310.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 162657058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).