2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C21H18N2O4 — CID 97280014

IUPAC2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H18N2O4/c24-19-11-16(15-7-3-4-8-17(15)22-19)21(27)23-10-9-13-5-1-2-6-14(13)18(23)12-20(25)26/h1-8,11,18H,9-10,12H2,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyGTRBQKKMDQOPBV-SFHVURJKSA-N
MW362.39 g/mol
LogP2.74
Rot. Bonds3

About 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 97280014) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID97280014
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H18N2O4/c24-19-11-16(15-7-3-4-8-17(15)22-19)21(27)23-10-9-13-5-1-2-6-14(13)18(23)12-20(25)26/h1-8,11,18H,9-10,12H2,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyGTRBQKKMDQOPBV-SFHVURJKSA-N
XLogP2.74
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid with MolForge

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Related Compounds

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CID 134177894
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3-(2-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647521
4-(((2S,4R)-1-benzoyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)(phenyl)amino)-4-oxobutanoic acid
CID 46879343
3-(4-Fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 46911721
3-(4-Methylphenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862018
4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)quinolin-2-ol
CID 2481641
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 10576108
3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid
CID 22935743
2-[2-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl]acetic acid
CID 68160786
5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid
CID 90095975
5,7-Dimethyl-4-phenylacetylamino-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168574

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 97280014) is 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is O=C(O)C[C@H]1c2ccccc2CCN1C(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is GTRBQKKMDQOPBV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19-11-16(15-7-3-4-8-17(15)22-19)21(27)23-10-9-13-5-1-2-6-14(13)18(23)12-20(25)26/h1-8,11,18H,9-10,12H2,(H,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 362.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 97280014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).