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

C18H19ClN2O3 — CID 78319363

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C18H19ClN2O3/c1-10-8-11(2)20-17(22)13(10)9-21-7-6-12-4-5-14(24-3)16(19)15(12)18(21)23/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)
InChIKeyMALCJHSHSFHZJN-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.85
Rot. Bonds3

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 78319363) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID78319363
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIInChI=1S/C18H19ClN2O3/c1-10-8-11(2)20-17(22)13(10)9-21-7-6-12-4-5-14(24-3)16(19)15(12)18(21)23/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)
InChIKeyMALCJHSHSFHZJN-UHFFFAOYSA-N
XLogP2.85
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.85
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-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one (CID 78319363) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-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-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one is COc1ccc2c(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-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is MALCJHSHSFHZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-10-8-11(2)20-17(22)13(10)9-21-7-6-12-4-5-14(24-3)16(19)15(12)18(21)23/h4-5,8H,6-7,9H2,1-3H3,(H,20,22).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 346.81 g/mol, XLogP of 2.85, 3 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-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 78319363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).