(3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C22H16INO3 — CID 155815176

IUPAC(3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)[C@H]1c1ccc(I)cc1
InChIInChI=1S/C22H16INO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h1-13,19-20H,(H,26,27)/t19-,20+/m1/s1
InChIKeyPMZXXVWAMPQGMF-UXHICEINSA-N
MW469.28 g/mol
LogP4.86
Rot. Bonds3

About (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 155815176) has the molecular formula C22H16INO3 and a molecular weight of 469.28 g/mol. Its IUPAC name is (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID155815176
Molecular FormulaC22H16INO3
Molecular Weight469.28 g/mol
Exact Mass469.02
IUPAC Name(3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)[C@H]1c1ccc(I)cc1
InChIInChI=1S/C22H16INO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h1-13,19-20H,(H,26,27)/t19-,20+/m1/s1
InChIKeyPMZXXVWAMPQGMF-UXHICEINSA-N
XLogP4.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-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 (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 155815176) is (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)[C@H]1c1ccc(I)cc1.
What is the InChIKey of (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is PMZXXVWAMPQGMF-UXHICEINSA-N. The full InChI is InChI=1S/C22H16INO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h1-13,19-20H,(H,26,27)/t19-,20+/m1/s1.
What are the key properties of (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 469.28 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 155815176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).