(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C20H18N2O4 — CID 129466708

IUPAC(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C1CCc2cc(C(=O)N3Cc4ccccc4[C@H](C(=O)O)C3)ccc2N1
InChIInChI=1S/C20H18N2O4/c23-18-8-6-12-9-13(5-7-17(12)21-18)19(24)22-10-14-3-1-2-4-15(14)16(11-22)20(25)26/h1-5,7,9,16H,6,8,10-11H2,(H,21,23)(H,25,26)/t16-/m1/s1
InChIKeyQXYFLGPLFMBUKT-MRXNPFEDSA-N
MW350.37 g/mol
LogP2.40
Rot. Bonds2

About (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 129466708) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID129466708
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C1CCc2cc(C(=O)N3Cc4ccccc4[C@H](C(=O)O)C3)ccc2N1
InChIInChI=1S/C20H18N2O4/c23-18-8-6-12-9-13(5-7-17(12)21-18)19(24)22-10-14-3-1-2-4-15(14)16(11-22)20(25)26/h1-5,7,9,16H,6,8,10-11H2,(H,21,23)(H,25,26)/t16-/m1/s1
InChIKeyQXYFLGPLFMBUKT-MRXNPFEDSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154743572
2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195952
6-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 86911989
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 102711615
6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 120658327
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103714923
6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 126811624
2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534017
6-(3-aminopyrrolidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103806132
6-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103605924
6-(pyrrole-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 70502328
2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689239

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 129466708) is (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C1CCc2cc(C(=O)N3Cc4ccccc4[C@H](C(=O)O)C3)ccc2N1.
What is the InChIKey of (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is QXYFLGPLFMBUKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-18-8-6-12-9-13(5-7-17(12)21-18)19(24)22-10-14-3-1-2-4-15(14)16(11-22)20(25)26/h1-5,7,9,16H,6,8,10-11H2,(H,21,23)(H,25,26)/t16-/m1/s1.
What are the key properties of (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 129466708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).