2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one

C14H18N2O — CID 118572114

IUPAC2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CC(C2Cc3ccccc3C(=O)N2C)C1
InChIInChI=1S/C14H18N2O/c1-15-8-11(9-15)13-7-10-5-3-4-6-12(10)14(17)16(13)2/h3-6,11,13H,7-9H2,1-2H3
InChIKeyXKHKIDRIGFQMAB-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.24
Rot. Bonds1

About 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one

2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 118572114) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID118572114
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CC(C2Cc3ccccc3C(=O)N2C)C1
InChIInChI=1S/C14H18N2O/c1-15-8-11(9-15)13-7-10-5-3-4-6-12(10)14(17)16(13)2/h3-6,11,13H,7-9H2,1-2H3
InChIKeyXKHKIDRIGFQMAB-UHFFFAOYSA-N
XLogP1.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one (CID 118572114) is 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one is CN1CC(C2Cc3ccccc3C(=O)N2C)C1.
What is the InChIKey of 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is XKHKIDRIGFQMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-15-8-11(9-15)13-7-10-5-3-4-6-12(10)14(17)16(13)2/h3-6,11,13H,7-9H2,1-2H3.
What are the key properties of 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one?
2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 230.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118572114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).