8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one

C19H21ClN2O3 — CID 78319867

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one
SMILESCCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C19H21ClN2O3/c1-4-25-15-6-5-13-7-8-22(19(24)16(13)17(15)20)10-14-11(2)9-12(3)21-18(14)23/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,23)
InChIKeyGGXDYXALEJFDJG-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.24
Rot. Bonds4

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 78319867) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID78319867
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one
SMILESCCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C19H21ClN2O3/c1-4-25-15-6-5-13-7-8-22(19(24)16(13)17(15)20)10-14-11(2)9-12(3)21-18(14)23/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,23)
InChIKeyGGXDYXALEJFDJG-UHFFFAOYSA-N
XLogP3.24
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one (CID 78319867) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one is CCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is GGXDYXALEJFDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-4-25-15-6-5-13-7-8-22(19(24)16(13)17(15)20)10-14-11(2)9-12(3)21-18(14)23/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,23).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 360.84 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-ethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 78319867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).