6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one

C17H24N2O2 — CID 22767279

IUPAC6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)C(C)(CCN1CCCC1)CNC2=O
InChIInChI=1S/C17H24N2O2/c1-17(7-10-19-8-3-4-9-19)12-18-16(20)14-6-5-13(21-2)11-15(14)17/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,20)
InChIKeyQJCZSPMQHYZBNU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.18
Rot. Bonds4

About 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one

6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one (PubChem CID 22767279) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
PubChem CID22767279
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)C(C)(CCN1CCCC1)CNC2=O
InChIInChI=1S/C17H24N2O2/c1-17(7-10-19-8-3-4-9-19)12-18-16(20)14-6-5-13(21-2)11-15(14)17/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,20)
InChIKeyQJCZSPMQHYZBNU-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one (CID 22767279) is 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one is COc1ccc2c(c1)C(C)(CCN1CCCC1)CNC2=O.
What is the InChIKey of 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The InChIKey is QJCZSPMQHYZBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(7-10-19-8-3-4-9-19)12-18-16(20)14-6-5-13(21-2)11-15(14)17/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,18,20).
What are the key properties of 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 22767279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).