2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C17H15NO3 — CID 13308538

IUPAC2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C17H15NO3/c1-18-15(11-7-3-2-4-8-11)14(17(20)21)12-9-5-6-10-13(12)16(18)19/h2-10,14-15H,1H3,(H,20,21)
InChIKeyBLTJXHMXPMPPBX-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.68
Rot. Bonds2

About 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 13308538) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID13308538
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C17H15NO3/c1-18-15(11-7-3-2-4-8-11)14(17(20)21)12-9-5-6-10-13(12)16(18)19/h2-10,14-15H,1H3,(H,20,21)
InChIKeyBLTJXHMXPMPPBX-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 13308538) is 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is BLTJXHMXPMPPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-18-15(11-7-3-2-4-8-11)14(17(20)21)12-9-5-6-10-13(12)16(18)19/h2-10,14-15H,1H3,(H,20,21).
What are the key properties of 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 13308538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).