6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one

C14H17NO3 — CID 737151

IUPAC6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one
SMILESCCCc1[nH]c(=O)cc2cc(OC)c(OC)cc12
InChIInChI=1S/C14H17NO3/c1-4-5-11-10-8-13(18-3)12(17-2)6-9(10)7-14(16)15-11/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyAJEWHZOWLOTHDX-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.50
Rot. Bonds4

About 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one

6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one (PubChem CID 737151) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one
PubChem CID737151
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one
SMILESCCCc1[nH]c(=O)cc2cc(OC)c(OC)cc12
InChIInChI=1S/C14H17NO3/c1-4-5-11-10-8-13(18-3)12(17-2)6-9(10)7-14(16)15-11/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyAJEWHZOWLOTHDX-UHFFFAOYSA-N
XLogP2.50
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one?
The IUPAC name of 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one (CID 737151) is 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one.
What is the SMILES notation for 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one?
The canonical SMILES for 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one is CCCc1[nH]c(=O)cc2cc(OC)c(OC)cc12.
What is the InChIKey of 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one?
The InChIKey is AJEWHZOWLOTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-5-11-10-8-13(18-3)12(17-2)6-9(10)7-14(16)15-11/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one?
6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one has a molecular weight of 247.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one is sourced from PubChem (CID 737151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).