1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one

C24H31NO3 — CID 134034068

IUPAC1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
SMILESCCCC(C(=O)N1CCc2cc(OCC)c(OCC)cc2C1)c1ccccc1
InChIInChI=1S/C24H31NO3/c1-4-10-21(18-11-8-7-9-12-18)24(26)25-14-13-19-15-22(27-5-2)23(28-6-3)16-20(19)17-25/h7-9,11-12,15-16,21H,4-6,10,13-14,17H2,1-3H3
InChIKeyLGULPJIDIRBXID-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.95
Rot. Bonds8

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one (PubChem CID 134034068) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one.

Molecular Properties

Compound Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
PubChem CID134034068
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
SMILESCCCC(C(=O)N1CCc2cc(OCC)c(OCC)cc2C1)c1ccccc1
InChIInChI=1S/C24H31NO3/c1-4-10-21(18-11-8-7-9-12-18)24(26)25-14-13-19-15-22(27-5-2)23(28-6-3)16-20(19)17-25/h7-9,11-12,15-16,21H,4-6,10,13-14,17H2,1-3H3
InChIKeyLGULPJIDIRBXID-UHFFFAOYSA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119693103
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24550553
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
(2R)-2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 103793923
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 36942278
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone
CID 78640436

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one?
The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one (CID 134034068) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one.
What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one?
The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one is CCCC(C(=O)N1CCc2cc(OCC)c(OCC)cc2C1)c1ccccc1.
What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one?
The InChIKey is LGULPJIDIRBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-4-10-21(18-11-8-7-9-12-18)24(26)25-14-13-19-15-22(27-5-2)23(28-6-3)16-20(19)17-25/h7-9,11-12,15-16,21H,4-6,10,13-14,17H2,1-3H3.
What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one?
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one has a molecular weight of 381.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one is sourced from PubChem (CID 134034068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).