1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

C18H25Cl3N2O — CID 119813536

IUPAC1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCc2cc(Cl)cc(Cl)c2C1)C1CCCNC1.Cl
InChIInChI=1S/C18H24Cl2N2O.ClH/c1-12(14-3-2-5-21-10-14)7-18(23)22-6-4-13-8-15(19)9-17(20)16(13)11-22;/h8-9,12,14,21H,2-7,10-11H2,1H3;1H
InChIKeyARPCYDBQCLHIRP-UHFFFAOYSA-N
MW391.77 g/mol
LogP4.33
Rot. Bonds3

About 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119813536) has the molecular formula C18H25Cl3N2O and a molecular weight of 391.77 g/mol. Its IUPAC name is 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119813536
Molecular FormulaC18H25Cl3N2O
Molecular Weight391.77 g/mol
Exact Mass390.10
IUPAC Name1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCc2cc(Cl)cc(Cl)c2C1)C1CCCNC1.Cl
InChIInChI=1S/C18H24Cl2N2O.ClH/c1-12(14-3-2-5-21-10-14)7-18(23)22-6-4-13-8-15(19)9-17(20)16(13)11-22;/h8-9,12,14,21H,2-7,10-11H2,1H3;1H
InChIKeyARPCYDBQCLHIRP-UHFFFAOYSA-N
XLogP4.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119700097
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 119705171
1-(4,4-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119803712
1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119874206
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one
CID 81043728

Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119813536) is 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCc2cc(Cl)cc(Cl)c2C1)C1CCCNC1.Cl.
What is the InChIKey of 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is ARPCYDBQCLHIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O.ClH/c1-12(14-3-2-5-21-10-14)7-18(23)22-6-4-13-8-15(19)9-17(20)16(13)11-22;/h8-9,12,14,21H,2-7,10-11H2,1H3;1H.
What are the key properties of 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 391.77 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119813536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).