2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one

C20H21NO3 — CID 10041877

IUPAC2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one
SMILESCCc1c2cc(OC)c(OC)cc2cc(=O)n1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-4-17-16-12-19(24-3)18(23-2)10-15(16)11-20(22)21(17)13-14-8-6-5-7-9-14/h5-12H,4,13H2,1-3H3
InChIKeyPONHVVGNWXCWSX-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.63
Rot. Bonds5

About 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one

2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one (PubChem CID 10041877) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one.

Molecular Properties

Compound Name2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one
PubChem CID10041877
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one
SMILESCCc1c2cc(OC)c(OC)cc2cc(=O)n1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-4-17-16-12-19(24-3)18(23-2)10-15(16)11-20(22)21(17)13-14-8-6-5-7-9-14/h5-12H,4,13H2,1-3H3
InChIKeyPONHVVGNWXCWSX-UHFFFAOYSA-N
XLogP3.63
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one?
The IUPAC name of 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one (CID 10041877) is 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one.
What is the SMILES notation for 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one?
The canonical SMILES for 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one is CCc1c2cc(OC)c(OC)cc2cc(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one?
The InChIKey is PONHVVGNWXCWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-17-16-12-19(24-3)18(23-2)10-15(16)11-20(22)21(17)13-14-8-6-5-7-9-14/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one?
2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one has a molecular weight of 323.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-6,7-dimethoxyisoquinolin-3-one is sourced from PubChem (CID 10041877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).