ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride

C20H32ClNO4 — CID 14798080

IUPACethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride
SMILESCCCCC(C(=O)OCC)C1c2cc(OC)c(OC)cc2CCN1C.Cl
InChIInChI=1S/C20H31NO4.ClH/c1-6-8-9-15(20(22)25-7-2)19-16-13-18(24-5)17(23-4)12-14(16)10-11-21(19)3;/h12-13,15,19H,6-11H2,1-5H3;1H
InChIKeyURTUQWCVMFXVEX-UHFFFAOYSA-N
MW385.93 g/mol
LogP4.02
Rot. Bonds8

About ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride

ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride (PubChem CID 14798080) has the molecular formula C20H32ClNO4 and a molecular weight of 385.93 g/mol. Its IUPAC name is ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride
PubChem CID14798080
Molecular FormulaC20H32ClNO4
Molecular Weight385.93 g/mol
Exact Mass385.20
IUPAC Nameethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride
SMILESCCCCC(C(=O)OCC)C1c2cc(OC)c(OC)cc2CCN1C.Cl
InChIInChI=1S/C20H31NO4.ClH/c1-6-8-9-15(20(22)25-7-2)19-16-13-18(24-5)17(23-4)12-14(16)10-11-21(19)3;/h12-13,15,19H,6-11H2,1-5H3;1H
InChIKeyURTUQWCVMFXVEX-UHFFFAOYSA-N
XLogP4.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.93
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride with MolForge

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Related Compounds

ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
6,7-dimethoxy-2-methyl-1-(1-phenylpropyl)-3,4-dihydro-1H-isoquinoline
CID 23621618
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212027
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825188
(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 11070427
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
(2S)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92762148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride?
The IUPAC name of ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride (CID 14798080) is ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride.
What is the SMILES notation for ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride?
The canonical SMILES for ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride is CCCCC(C(=O)OCC)C1c2cc(OC)c(OC)cc2CCN1C.Cl.
What is the InChIKey of ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride?
The InChIKey is URTUQWCVMFXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4.ClH/c1-6-8-9-15(20(22)25-7-2)19-16-13-18(24-5)17(23-4)12-14(16)10-11-21(19)3;/h12-13,15,19H,6-11H2,1-5H3;1H.
What are the key properties of ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride?
ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride has a molecular weight of 385.93 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride is sourced from PubChem (CID 14798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).