1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride

C17H26ClN3O — CID 119918451

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCCN(CC(=O)N2CCc3ccccc3C2)C1.Cl
InChIInChI=1S/C17H25N3O.ClH/c1-18-16-7-4-9-19(12-16)13-17(21)20-10-8-14-5-2-3-6-15(14)11-20;/h2-3,5-6,16,18H,4,7-13H2,1H3;1H
InChIKeyXJYDWSVSNIVEEB-UHFFFAOYSA-N
MW323.87 g/mol
LogP1.68
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119918451) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119918451
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCCN(CC(=O)N2CCc3ccccc3C2)C1.Cl
InChIInChI=1S/C17H25N3O.ClH/c1-18-16-7-4-9-19(12-16)13-17(21)20-10-8-14-5-2-3-6-15(14)11-20;/h2-3,5-6,16,18H,4,7-13H2,1H3;1H
InChIKeyXJYDWSVSNIVEEB-UHFFFAOYSA-N
XLogP1.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 42538473
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
1-(azepan-1-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918785
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119926362
2-[3-(methylamino)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 62545473
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9388934
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
(2R)-N-cyclopropyl-2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 35913843

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride (CID 119918451) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride is CNC1CCCN(CC(=O)N2CCc3ccccc3C2)C1.Cl.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is XJYDWSVSNIVEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.ClH/c1-18-16-7-4-9-19(12-16)13-17(21)20-10-8-14-5-2-3-6-15(14)11-20;/h2-3,5-6,16,18H,4,7-13H2,1H3;1H.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 323.87 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119918451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).