6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one

C15H19NO3 — CID 14067773

IUPAC6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one
SMILESCOc1cc2c(C)[nH]c(=O)c(C(C)C)c2cc1OC
InChIInChI=1S/C15H19NO3/c1-8(2)14-11-7-13(19-5)12(18-4)6-10(11)9(3)16-15(14)17/h6-8H,1-5H3,(H,16,17)
InChIKeyRJJGMGDIDLDSCF-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.98
Rot. Bonds3

About 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one

6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one (PubChem CID 14067773) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one
PubChem CID14067773
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one
SMILESCOc1cc2c(C)[nH]c(=O)c(C(C)C)c2cc1OC
InChIInChI=1S/C15H19NO3/c1-8(2)14-11-7-13(19-5)12(18-4)6-10(11)9(3)16-15(14)17/h6-8H,1-5H3,(H,16,17)
InChIKeyRJJGMGDIDLDSCF-UHFFFAOYSA-N
XLogP2.98
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.98
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-methyl-4-propan-2-yl-2H-isoquinolin-3-one?
The IUPAC name of 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one (CID 14067773) is 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one?
The canonical SMILES for 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one is COc1cc2c(C)[nH]c(=O)c(C(C)C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one?
The InChIKey is RJJGMGDIDLDSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-8(2)14-11-7-13(19-5)12(18-4)6-10(11)9(3)16-15(14)17/h6-8H,1-5H3,(H,16,17).
What are the key properties of 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one?
6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-4-propan-2-yl-2H-isoquinolin-3-one is sourced from PubChem (CID 14067773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).