8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

C18H23NO — CID 59214126

IUPAC8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCCN1CCC2=CC(=O)CCC2(Cc2ccccc2)C1
InChIInChI=1S/C18H23NO/c1-2-19-11-9-16-12-17(20)8-10-18(16,14-19)13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyGWFCSUNTJHMICU-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.23
Rot. Bonds3

About 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 59214126) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID59214126
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCCN1CCC2=CC(=O)CCC2(Cc2ccccc2)C1
InChIInChI=1S/C18H23NO/c1-2-19-11-9-16-12-17(20)8-10-18(16,14-19)13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyGWFCSUNTJHMICU-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one with MolForge

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Related Compounds

8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 59214068
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 23366884
8a-benzyl-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 59214092
1-ethyl-3,3-diphenylpiperidin-4-one
CID 13440408
(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 87494427
ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
CID 15811875
3-acetyl-3-benzyl-1-methylpiperidin-4-one
CID 21364075
(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
CID 11726899
4-benzyl-1-ethyl-4-phenoxypiperidine
CID 20536567
8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde
CID 123704075
1-benzyl-3,3-dimethoxypiperidin-4-one
CID 66780961
1-(8a-benzyl-7-ethyl-3,5,6,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl)ethanone
CID 163648502

Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (CID 59214126) is 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is CCN1CCC2=CC(=O)CCC2(Cc2ccccc2)C1.
What is the InChIKey of 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is GWFCSUNTJHMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-19-11-9-16-12-17(20)8-10-18(16,14-19)13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3.
What are the key properties of 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 269.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 59214126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).