2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one

C17H19NO — CID 123599433

IUPAC2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCc1cn(Cc2ccccc2)c(=O)c2c1CCCC2
InChIInChI=1S/C17H19NO/c1-13-11-18(12-14-7-3-2-4-8-14)17(19)16-10-6-5-9-15(13)16/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyWXCZDKHYBLDGAO-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.08
Rot. Bonds2

About 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one

2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 123599433) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID123599433
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCc1cn(Cc2ccccc2)c(=O)c2c1CCCC2
InChIInChI=1S/C17H19NO/c1-13-11-18(12-14-7-3-2-4-8-14)17(19)16-10-6-5-9-15(13)16/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyWXCZDKHYBLDGAO-UHFFFAOYSA-N
XLogP3.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15438946
2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid
CID 175081207
1-benzyl-3-methyl-5-(trifluoromethyl)pyridin-2-one
CID 90078397
1-benzyl-5-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enyl]pyrimidine-2,4-dione
CID 10758439
ethyl 2-(1-benzyl-4,5,6,7-tetrahydroindol-3-yl)acetate
CID 100983044
1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 54554001
3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
CID 10540108
1-benzyl-2,5-dimethyl-4-oxopyridine-3-carboxamide
CID 154381681
1-benzyl-3-methylindole;ethane
CID 145343697
4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
CID 10454067
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
CID 24757591
2,7-dibenzyl-6,8-dihydro-5H-2,7-naphthyridin-1-one
CID 171552374

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one (CID 123599433) is 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one is Cc1cn(Cc2ccccc2)c(=O)c2c1CCCC2.
What is the InChIKey of 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is WXCZDKHYBLDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-13-11-18(12-14-7-3-2-4-8-14)17(19)16-10-6-5-9-15(13)16/h2-4,7-8,11H,5-6,9-10,12H2,1H3.
What are the key properties of 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one?
2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 253.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 123599433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).