(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C16H21Cl3N2O — CID 120639244

IUPAC(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)CCN1.Cl
InChIInChI=1S/C16H20Cl2N2O.ClH/c1-10-6-11(2-4-19-10)16(21)20-5-3-14-12(9-20)7-13(17)8-15(14)18;/h7-8,10-11,19H,2-6,9H2,1H3;1H/t10-,11-;/m0./s1
InChIKeyIQQLJUZMLBABBL-ACMTZBLWSA-N
MW363.72 g/mol
LogP3.69
Rot. Bonds1

About (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120639244) has the molecular formula C16H21Cl3N2O and a molecular weight of 363.72 g/mol. Its IUPAC name is (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120639244
Molecular FormulaC16H21Cl3N2O
Molecular Weight363.72 g/mol
Exact Mass362.07
IUPAC Name(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)CCN1.Cl
InChIInChI=1S/C16H20Cl2N2O.ClH/c1-10-6-11(2-4-19-10)16(21)20-5-3-14-12(9-20)7-13(17)8-15(14)18;/h7-8,10-11,19H,2-6,9H2,1H3;1H/t10-,11-;/m0./s1
InChIKeyIQQLJUZMLBABBL-ACMTZBLWSA-N
XLogP3.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120618676
1,3-dihydroisoindol-2-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631484
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713
1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 106740000
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-(2-methylpiperidin-4-yl)methanone
CID 106314070
(2-methylpiperidin-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106740744
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120625408
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120620493

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120639244) is (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)CCN1.Cl.
What is the InChIKey of (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is IQQLJUZMLBABBL-ACMTZBLWSA-N. The full InChI is InChI=1S/C16H20Cl2N2O.ClH/c1-10-6-11(2-4-19-10)16(21)20-5-3-14-12(9-20)7-13(17)8-15(14)18;/h7-8,10-11,19H,2-6,9H2,1H3;1H/t10-,11-;/m0./s1.
What are the key properties of (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 363.72 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120639244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).