6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one

C16H21NO3 — CID 165044810

IUPAC6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one
SMILESCOc1cc2c(C(C)C)c(C)n(C)c(=O)c2cc1OC
InChIInChI=1S/C16H21NO3/c1-9(2)15-10(3)17(4)16(18)12-8-14(20-6)13(19-5)7-11(12)15/h7-9H,1-6H3
InChIKeyLLUMLJRVWJBSAI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.99
Rot. Bonds3

About 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one

6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one (PubChem CID 165044810) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one
PubChem CID165044810
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one
SMILESCOc1cc2c(C(C)C)c(C)n(C)c(=O)c2cc1OC
InChIInChI=1S/C16H21NO3/c1-9(2)15-10(3)17(4)16(18)12-8-14(20-6)13(19-5)7-11(12)15/h7-9H,1-6H3
InChIKeyLLUMLJRVWJBSAI-UHFFFAOYSA-N
XLogP2.99
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one (CID 165044810) is 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one is COc1cc2c(C(C)C)c(C)n(C)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one?
The InChIKey is LLUMLJRVWJBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-9(2)15-10(3)17(4)16(18)12-8-14(20-6)13(19-5)7-11(12)15/h7-9H,1-6H3.
What are the key properties of 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one?
6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2,3-dimethyl-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 165044810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).