3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide

C25H28N2O3 — CID 59579417

IUPAC3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide
SMILESCc1ccccc1CCC(=O)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12
InChIInChI=1S/C25H28N2O3/c1-18-5-2-3-6-20(18)9-10-24(28)26-23-8-4-7-22-21(23)11-14-27(25(22)29)17-19-12-15-30-16-13-19/h2-8,11,14,19H,9-10,12-13,15-17H2,1H3,(H,26,28)
InChIKeyROLBKUITONJJFJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.31
Rot. Bonds6

About 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide

3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide (PubChem CID 59579417) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide.

Molecular Properties

Compound Name3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide
PubChem CID59579417
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide
SMILESCc1ccccc1CCC(=O)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12
InChIInChI=1S/C25H28N2O3/c1-18-5-2-3-6-20(18)9-10-24(28)26-23-8-4-7-22-21(23)11-14-27(25(22)29)17-19-12-15-30-16-13-19/h2-8,11,14,19H,9-10,12-13,15-17H2,1H3,(H,26,28)
InChIKeyROLBKUITONJJFJ-UHFFFAOYSA-N
XLogP4.31
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide 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-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide?
The IUPAC name of 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide (CID 59579417) is 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide.
What is the SMILES notation for 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide?
The canonical SMILES for 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide is Cc1ccccc1CCC(=O)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12.
What is the InChIKey of 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide?
The InChIKey is ROLBKUITONJJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-5-2-3-6-20(18)9-10-24(28)26-23-8-4-7-22-21(23)11-14-27(25(22)29)17-19-12-15-30-16-13-19/h2-8,11,14,19H,9-10,12-13,15-17H2,1H3,(H,26,28).
What are the key properties of 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide?
3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide has a molecular weight of 404.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide is sourced from PubChem (CID 59579417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).