2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H15NO3 — CID 570005

IUPAC2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)
InChIKeyQBBPKILWLZTVIC-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.34
Rot. Bonds2

About 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 570005) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID570005
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)
InChIKeyQBBPKILWLZTVIC-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-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

Related Compounds

Alrestatin
CID 2120
Quinaprilat
CID 107994
N-Phthaloyl-DL-phenylalanine
CID 227754
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
Benzoyl-L-phenylalanine
CID 97370
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
2-(1,3-Dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
CID 576490
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
N-Benzoyl-DL-phenylalanine
CID 273362
1-Benzoylpiperidine-2-carboxylic acid
CID 358299

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 570005) is 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QBBPKILWLZTVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21).
What are the key properties of 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 570005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).