(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C25H23NO6 — CID 92692946

IUPAC(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cccc(CN2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2cccc(OC)c2O)c1
InChIInChI=1S/C25H23NO6/c1-31-16-8-5-7-15(13-16)14-26-22(19-11-6-12-20(32-2)23(19)27)21(25(29)30)17-9-3-4-10-18(17)24(26)28/h3-13,21-22,27H,14H2,1-2H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyWQHZURMDYLRGJX-FCHUYYIVSA-N
MW433.46 g/mol
LogP3.97
Rot. Bonds6

About (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 92692946) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID92692946
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cccc(CN2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2cccc(OC)c2O)c1
InChIInChI=1S/C25H23NO6/c1-31-16-8-5-7-15(13-16)14-26-22(19-11-6-12-20(32-2)23(19)27)21(25(29)30)17-9-3-4-10-18(17)24(26)28/h3-13,21-22,27H,14H2,1-2H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyWQHZURMDYLRGJX-FCHUYYIVSA-N
XLogP3.97
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-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

Related Compounds

3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972504
3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972471
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457461
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
2-(2-fluorophenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50743760
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 166807912

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 92692946) is (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1cccc(CN2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2cccc(OC)c2O)c1.
What is the InChIKey of (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is WQHZURMDYLRGJX-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H23NO6/c1-31-16-8-5-7-15(13-16)14-26-22(19-11-6-12-20(32-2)23(19)27)21(25(29)30)17-9-3-4-10-18(17)24(26)28/h3-13,21-22,27H,14H2,1-2H3,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 92692946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).