1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one

C21H20N2O3 — CID 70775292

IUPAC1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one
SMILESCc1cc(=O)c2ccccc2n1CC(=O)N1Cc2ccccc2C(O)C1
InChIInChI=1S/C21H20N2O3/c1-14-10-19(24)17-8-4-5-9-18(17)23(14)13-21(26)22-11-15-6-2-3-7-16(15)20(25)12-22/h2-10,20,25H,11-13H2,1H3
InChIKeyMNIRXODHEDVCDL-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.39
Rot. Bonds2

About 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one

1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one (PubChem CID 70775292) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one
PubChem CID70775292
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one
SMILESCc1cc(=O)c2ccccc2n1CC(=O)N1Cc2ccccc2C(O)C1
InChIInChI=1S/C21H20N2O3/c1-14-10-19(24)17-8-4-5-9-18(17)23(14)13-21(26)22-11-15-6-2-3-7-16(15)20(25)12-22/h2-10,20,25H,11-13H2,1H3
InChIKeyMNIRXODHEDVCDL-UHFFFAOYSA-N
XLogP2.39
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one?
The IUPAC name of 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one (CID 70775292) is 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one.
What is the SMILES notation for 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one?
The canonical SMILES for 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one is Cc1cc(=O)c2ccccc2n1CC(=O)N1Cc2ccccc2C(O)C1.
What is the InChIKey of 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one?
The InChIKey is MNIRXODHEDVCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-10-19(24)17-8-4-5-9-18(17)23(14)13-21(26)22-11-15-6-2-3-7-16(15)20(25)12-22/h2-10,20,25H,11-13H2,1H3.
What are the key properties of 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one?
1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one has a molecular weight of 348.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one is sourced from PubChem (CID 70775292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).