4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride

C18H29ClN2O3 — CID 120559364

IUPAC4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCC(C)N)CC2.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-4-22-16-10-14-8-9-20(18(21)7-6-13(3)19)12-15(14)11-17(16)23-5-2;/h10-11,13H,4-9,12,19H2,1-3H3;1H
InChIKeyZFVXRQDWCDJDJT-UHFFFAOYSA-N
MW356.89 g/mol
LogP2.92
Rot. Bonds7

About 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride

4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride (PubChem CID 120559364) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
PubChem CID120559364
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCC(C)N)CC2.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-4-22-16-10-14-8-9-20(18(21)7-6-13(3)19)12-15(14)11-17(16)23-5-2;/h10-11,13H,4-9,12,19H2,1-3H3;1H
InChIKeyZFVXRQDWCDJDJT-UHFFFAOYSA-N
XLogP2.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride with MolForge

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Related Compounds

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-(methylamino)ethanone;hydrochloride
CID 119693099
(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119693103
2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 24550551
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 36942278
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-1-one
CID 18274433
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
CID 134034068
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride (CID 120559364) is 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride is CCOc1cc2c(cc1OCC)CN(C(=O)CCC(C)N)CC2.Cl.
What is the InChIKey of 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride?
The InChIKey is ZFVXRQDWCDJDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-4-22-16-10-14-8-9-20(18(21)7-6-13(3)19)12-15(14)11-17(16)23-5-2;/h10-11,13H,4-9,12,19H2,1-3H3;1H.
What are the key properties of 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride?
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride is sourced from PubChem (CID 120559364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).