[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C21H18N2O4 — CID 2359176

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H18N2O4/c24-19-11-17(16-7-3-4-8-18(16)22-19)21(26)27-13-20(25)23-10-9-14-5-1-2-6-15(14)12-23/h1-8,11H,9-10,12-13H2,(H,22,24)
InChIKeyWNPYMEIKMZRHRG-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.27
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 2359176) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID2359176
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H18N2O4/c24-19-11-17(16-7-3-4-8-18(16)22-19)21(26)27-13-20(25)23-10-9-14-5-1-2-6-15(14)12-23/h1-8,11H,9-10,12-13H2,(H,22,24)
InChIKeyWNPYMEIKMZRHRG-UHFFFAOYSA-N
XLogP2.27
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 2359176) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is WNPYMEIKMZRHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19-11-17(16-7-3-4-8-18(16)22-19)21(26)27-13-20(25)23-10-9-14-5-1-2-6-15(14)12-23/h1-8,11H,9-10,12-13H2,(H,22,24).
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 2359176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).