3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C23H24N2O3 — CID 67493029

IUPAC3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCC1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C23H24N2O3/c1-16-11-13-24(14-12-16)15-20-21(23(27)28)18-9-5-6-10-19(18)22(26)25(20)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,28)
InChIKeyOTYIKKGIKOHVOL-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.92
Rot. Bonds4

About 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67493029) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67493029
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCC1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C23H24N2O3/c1-16-11-13-24(14-12-16)15-20-21(23(27)28)18-9-5-6-10-19(18)22(26)25(20)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,28)
InChIKeyOTYIKKGIKOHVOL-UHFFFAOYSA-N
XLogP3.92
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-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 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67493029) is 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is CC1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is OTYIKKGIKOHVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16-11-13-24(14-12-16)15-20-21(23(27)28)18-9-5-6-10-19(18)22(26)25(20)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,28).
What are the key properties of 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).