3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide

C16H21NO3 — CID 24680936

IUPAC3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
SMILESCCC(CC)NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H21NO3/c1-4-12(5-2)17-15(19)16(3)10-11-8-6-7-9-13(11)14(18)20-16/h6-9,12H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyXRPOGZUNBYOZOV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.46
Rot. Bonds4

About 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide

3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide (PubChem CID 24680936) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
PubChem CID24680936
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
SMILESCCC(CC)NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H21NO3/c1-4-12(5-2)17-15(19)16(3)10-11-8-6-7-9-13(11)14(18)20-16/h6-9,12H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyXRPOGZUNBYOZOV-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-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 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide (CID 24680936) is 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide is CCC(CC)NC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
The InChIKey is XRPOGZUNBYOZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-12(5-2)17-15(19)16(3)10-11-8-6-7-9-13(11)14(18)20-16/h6-9,12H,4-5,10H2,1-3H3,(H,17,19).
What are the key properties of 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide is sourced from PubChem (CID 24680936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).