1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one

C13H17NO3 — CID 123455144

IUPAC1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCCOc1ccc2c(c1)C(OC)NC(=O)C2
InChIInChI=1S/C13H17NO3/c1-3-6-17-10-5-4-9-7-12(15)14-13(16-2)11(9)8-10/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyOMWIFROSBKLYOE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.79
Rot. Bonds4

About 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one

1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 123455144) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID123455144
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCCOc1ccc2c(c1)C(OC)NC(=O)C2
InChIInChI=1S/C13H17NO3/c1-3-6-17-10-5-4-9-7-12(15)14-13(16-2)11(9)8-10/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyOMWIFROSBKLYOE-UHFFFAOYSA-N
XLogP1.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one (CID 123455144) is 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one is CCCOc1ccc2c(c1)C(OC)NC(=O)C2.
What is the InChIKey of 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is OMWIFROSBKLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-6-17-10-5-4-9-7-12(15)14-13(16-2)11(9)8-10/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one?
1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 235.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 123455144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).