6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one

C12H17NO3 — CID 123861635

IUPAC6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one
SMILESCOC1=C(OC)C(C)C2C(=O)NCCC2=C1
InChIInChI=1S/C12H17NO3/c1-7-10-8(4-5-13-12(10)14)6-9(15-2)11(7)16-3/h6-7,10H,4-5H2,1-3H3,(H,13,14)
InChIKeyPJUUXSKIYAOCCF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.20
Rot. Bonds2

About 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one

6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one (PubChem CID 123861635) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one
PubChem CID123861635
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one
SMILESCOC1=C(OC)C(C)C2C(=O)NCCC2=C1
InChIInChI=1S/C12H17NO3/c1-7-10-8(4-5-13-12(10)14)6-9(15-2)11(7)16-3/h6-7,10H,4-5H2,1-3H3,(H,13,14)
InChIKeyPJUUXSKIYAOCCF-UHFFFAOYSA-N
XLogP1.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one (CID 123861635) is 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one is COC1=C(OC)C(C)C2C(=O)NCCC2=C1.
What is the InChIKey of 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is PJUUXSKIYAOCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-12(10)14)6-9(15-2)11(7)16-3/h6-7,10H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one?
6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 223.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-8-methyl-3,4,8,8a-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 123861635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).