(3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H18N2O4 — CID 125133003

IUPAC(3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C1C[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2ccccc2N1
InChIInChI=1S/C20H18N2O4/c23-18-10-15(14-7-3-4-8-16(14)21-18)19(24)22-11-13-6-2-1-5-12(13)9-17(22)20(25)26/h1-8,15,17H,9-11H2,(H,21,23)(H,25,26)/t15-,17+/m1/s1
InChIKeyZSBNQWJORVMGAF-WBVHZDCISA-N
MW350.37 g/mol
LogP2.15
Rot. Bonds2

About (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125133003) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125133003
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C1C[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2ccccc2N1
InChIInChI=1S/C20H18N2O4/c23-18-10-15(14-7-3-4-8-16(14)21-18)19(24)22-11-13-6-2-1-5-12(13)9-17(22)20(25)26/h1-8,15,17H,9-11H2,(H,21,23)(H,25,26)/t15-,17+/m1/s1
InChIKeyZSBNQWJORVMGAF-WBVHZDCISA-N
XLogP2.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132896
(3R)-2-[(4R)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125151108
1-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 119135688
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132973
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 111561306
2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195952

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125133003) is (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C1C[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c2ccccc2N1.
What is the InChIKey of (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ZSBNQWJORVMGAF-WBVHZDCISA-N. The full InChI is InChI=1S/C20H18N2O4/c23-18-10-15(14-7-3-4-8-16(14)21-18)19(24)22-11-13-6-2-1-5-12(13)9-17(22)20(25)26/h1-8,15,17H,9-11H2,(H,21,23)(H,25,26)/t15-,17+/m1/s1.
What are the key properties of (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125133003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).