3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride

C21H32ClN3O2 — CID 119494032

IUPAC3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)C2Cc3ccccc3CN2C(=O)CC(C)C)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-15(2)11-20(25)24-13-17-8-5-4-7-16(17)12-19(24)21(26)23-10-6-9-18(14-23)22-3;/h4-5,7-8,15,18-19,22H,6,9-14H2,1-3H3;1H
InChIKeyDDZYDEXFZAXNGR-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.62
Rot. Bonds4

About 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride

3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride (PubChem CID 119494032) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
PubChem CID119494032
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)C2Cc3ccccc3CN2C(=O)CC(C)C)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-15(2)11-20(25)24-13-17-8-5-4-7-16(17)12-19(24)21(26)23-10-6-9-18(14-23)22-3;/h4-5,7-8,15,18-19,22H,6,9-14H2,1-3H3;1H
InChIKeyDDZYDEXFZAXNGR-UHFFFAOYSA-N
XLogP2.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
CID 119418886
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95142055
(3aS,6aR)-2-[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683241
1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 75420582
[3-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107125909
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
2-methyl-1-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 119540316
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride (CID 119494032) is 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride is CNC1CCCN(C(=O)C2Cc3ccccc3CN2C(=O)CC(C)C)C1.Cl.
What is the InChIKey of 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride?
The InChIKey is DDZYDEXFZAXNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c1-15(2)11-20(25)24-13-17-8-5-4-7-16(17)12-19(24)21(26)23-10-6-9-18(14-23)22-3;/h4-5,7-8,15,18-19,22H,6,9-14H2,1-3H3;1H.
What are the key properties of 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride?
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119494032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).