(3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C22H17NO3 — CID 11348474

IUPAC(3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H17NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1-14,19-20H,(H,25,26)/t19-,20-/m1/s1
InChIKeyJPBZJHPESNJFRP-WOJBJXKFSA-N
MW343.38 g/mol
LogP4.26
Rot. Bonds3

About (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 11348474) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID11348474
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name(3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H17NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1-14,19-20H,(H,25,26)/t19-,20-/m1/s1
InChIKeyJPBZJHPESNJFRP-WOJBJXKFSA-N
XLogP4.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 11348474) is (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JPBZJHPESNJFRP-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H17NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1-14,19-20H,(H,25,26)/t19-,20-/m1/s1.
What are the key properties of (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 11348474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).