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

C20H24N2O3 — CID 78319360

IUPAC2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(C)C)cc3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H24N2O3/c1-12(2)25-16-6-5-15-7-8-22(20(24)17(15)10-16)11-18-13(3)9-14(4)21-19(18)23/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,21,23)
InChIKeyGKKNWWJIJWVHIC-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.98
Rot. Bonds4

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

2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 78319360) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID78319360
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(C)C)cc3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H24N2O3/c1-12(2)25-16-6-5-15-7-8-22(20(24)17(15)10-16)11-18-13(3)9-14(4)21-19(18)23/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,21,23)
InChIKeyGKKNWWJIJWVHIC-UHFFFAOYSA-N
XLogP2.98
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 78319360) is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC(C)C)cc3C2=O)c(=O)[nH]1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is GKKNWWJIJWVHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12(2)25-16-6-5-15-7-8-22(20(24)17(15)10-16)11-18-13(3)9-14(4)21-19(18)23/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,21,23).
What are the key properties of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 340.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 78319360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).