2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one

C19H28N2O2 — CID 155528188

IUPAC2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCC1CCCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2
InChIInChI=1S/C19H28N2O2/c1-15-6-3-4-10-21(15)11-5-13-23-17-8-7-16-9-12-20(2)19(22)18(16)14-17/h7-8,14-15H,3-6,9-13H2,1-2H3
InChIKeyNQIHRGRHGKXFDW-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.96
Rot. Bonds5

About 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one

2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 155528188) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID155528188
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCC1CCCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2
InChIInChI=1S/C19H28N2O2/c1-15-6-3-4-10-21(15)11-5-13-23-17-8-7-16-9-12-20(2)19(22)18(16)14-17/h7-8,14-15H,3-6,9-13H2,1-2H3
InChIKeyNQIHRGRHGKXFDW-UHFFFAOYSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-(2-pyrrolidin-2-ylethoxy)-3,4-dihydroisoquinolin-1-one
CID 69005757
8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 83853207
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-3H-benzo[f]cinnolin-2-one
CID 24994745
7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339838
(2R)-1-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperidine
CID 166625466
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703
2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 162663239
4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile
CID 46866127

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (CID 155528188) is 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is CC1CCCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2.
What is the InChIKey of 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NQIHRGRHGKXFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-6-3-4-10-21(15)11-5-13-23-17-8-7-16-9-12-20(2)19(22)18(16)14-17/h7-8,14-15H,3-6,9-13H2,1-2H3.
What are the key properties of 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 316.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(2-methylpiperidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155528188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).