(3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H18N2O4 — CID 125151333

IUPAC(3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C21H18N2O4/c24-19(11-16-9-14-6-3-4-8-17(14)22-20(16)25)23-12-15-7-2-1-5-13(15)10-18(23)21(26)27/h1-9,18H,10-12H2,(H,22,25)(H,26,27)/t18-/m0/s1
InChIKeyIVKUPMKQRBDPLQ-SFHVURJKSA-N
MW362.39 g/mol
LogP2.11
Rot. Bonds3

About (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125151333) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125151333
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C21H18N2O4/c24-19(11-16-9-14-6-3-4-8-17(14)22-20(16)25)23-12-15-7-2-1-5-13(15)10-18(23)21(26)27/h1-9,18H,10-12H2,(H,22,25)(H,26,27)/t18-/m0/s1
InChIKeyIVKUPMKQRBDPLQ-SFHVURJKSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[2-(2-oxo-1H-quinolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372066
2-[2-(2,6-difluorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126783700
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196183
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99977136
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77088272
3-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-1H-quinolin-2-one
CID 95584393
3-[1-[2-(2-oxo-1H-quinolin-3-yl)acetyl]piperidin-2-yl]propanoic acid
CID 126790396
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
6-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-6-azaspiro[4.5]decane-8-carboxylic acid
CID 154871809

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125151333) is (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1cc2ccccc2[nH]c1=O.
What is the InChIKey of (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IVKUPMKQRBDPLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19(11-16-9-14-6-3-4-8-17(14)22-20(16)25)23-12-15-7-2-1-5-13(15)10-18(23)21(26)27/h1-9,18H,10-12H2,(H,22,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125151333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).