sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

C23H18NNaO4 — CID 129160423

IUPACsodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@@H]2c2ccccc2)cc1.[Na+]
InChIInChI=1S/C23H19NO4.Na/c1-28-17-13-11-16(12-14-17)24-21(15-7-3-2-4-8-15)20(23(26)27)18-9-5-6-10-19(18)22(24)25;/h2-14,20-21H,1H3,(H,26,27);/q;+1/p-1/t20-,21-;/m0./s1
InChIKeyHLAAFFITDBBAQI-GUTACTQSSA-M
MW395.39 g/mol
LogP-0.07
Rot. Bonds4

About sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 129160423) has the molecular formula C23H18NNaO4 and a molecular weight of 395.39 g/mol. Its IUPAC name is sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namesodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID129160423
Molecular FormulaC23H18NNaO4
Molecular Weight395.39 g/mol
Exact Mass395.11
IUPAC Namesodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@@H]2c2ccccc2)cc1.[Na+]
InChIInChI=1S/C23H19NO4.Na/c1-28-17-13-11-16(12-14-17)24-21(15-7-3-2-4-8-15)20(23(26)27)18-9-5-6-10-19(18)22(24)25;/h2-14,20-21H,1H3,(H,26,27);/q;+1/p-1/t20-,21-;/m0./s1
InChIKeyHLAAFFITDBBAQI-GUTACTQSSA-M
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate 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

(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 12694474
(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 98177821
2,3-bis(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995070
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
N-(3,4-dimethoxyphenyl)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22334189
(3R,4S)-2,3-bis(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 92945843
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969

Frequently Asked Questions

What is the IUPAC name of sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (CID 129160423) is sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is COc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@@H]2c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is HLAAFFITDBBAQI-GUTACTQSSA-M. The full InChI is InChI=1S/C23H19NO4.Na/c1-28-17-13-11-16(12-14-17)24-21(15-7-3-2-4-8-15)20(23(26)27)18-9-5-6-10-19(18)22(24)25;/h2-14,20-21H,1H3,(H,26,27);/q;+1/p-1/t20-,21-;/m0./s1.
What are the key properties of sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 395.39 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 129160423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).