(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C20H31ClN2O3 — CID 120618676

IUPAC(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)[C@H]1CCN[C@@H](C)C1)CC2.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-4-24-18-11-15-7-9-22(13-17(15)12-19(18)25-5-2)20(23)16-6-8-21-14(3)10-16;/h11-12,14,16,21H,4-10,13H2,1-3H3;1H/t14-,16-;/m0./s1
InChIKeyLAOJFUOQGZZATA-DMLYUBSXSA-N
MW382.93 g/mol
LogP3.18
Rot. Bonds5

About (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120618676) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120618676
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)[C@H]1CCN[C@@H](C)C1)CC2.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-4-24-18-11-15-7-9-22(13-17(15)12-19(18)25-5-2)20(23)16-6-8-21-14(3)10-16;/h11-12,14,16,21H,4-10,13H2,1-3H3;1H/t14-,16-;/m0./s1
InChIKeyLAOJFUOQGZZATA-DMLYUBSXSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
CID 75460865
(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120639244
1,3-dihydroisoindol-2-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631484
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120629643
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone
CID 78640436
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120619337
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-(2-methylpiperidin-4-yl)methanone
CID 106314070
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119693103
(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-3-ylmethanone
CID 59069252

Frequently Asked Questions

What is the IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120618676) is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is CCOc1cc2c(cc1OCC)CN(C(=O)[C@H]1CCN[C@@H](C)C1)CC2.Cl.
What is the InChIKey of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is LAOJFUOQGZZATA-DMLYUBSXSA-N. The full InChI is InChI=1S/C20H30N2O3.ClH/c1-4-24-18-11-15-7-9-22(13-17(15)12-19(18)25-5-2)20(23)16-6-8-21-14(3)10-16;/h11-12,14,16,21H,4-10,13H2,1-3H3;1H/t14-,16-;/m0./s1.
What are the key properties of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 382.93 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120618676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).