3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid

C19H17NO3 — CID 15839869

IUPAC3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid
SMILESCn1c(-c2ccccc2)c(CCC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H17NO3/c1-20-18(13-7-3-2-4-8-13)15(11-12-17(21)22)14-9-5-6-10-16(14)19(20)23/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyOQYIZZZWJQGCLW-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.22
Rot. Bonds4

About 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid

3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid (PubChem CID 15839869) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid
PubChem CID15839869
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid
SMILESCn1c(-c2ccccc2)c(CCC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H17NO3/c1-20-18(13-7-3-2-4-8-13)15(11-12-17(21)22)14-9-5-6-10-16(14)19(20)23/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyOQYIZZZWJQGCLW-UHFFFAOYSA-N
XLogP3.22
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid (CID 15839869) is 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid is Cn1c(-c2ccccc2)c(CCC(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid?
The InChIKey is OQYIZZZWJQGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-20-18(13-7-3-2-4-8-13)15(11-12-17(21)22)14-9-5-6-10-16(14)19(20)23/h2-10H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid?
3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid is sourced from PubChem (CID 15839869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).