(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

C18H22Cl3N5O — CID 119813516

IUPAC(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)nnn1C1CCNCC1.Cl
InChIInChI=1S/C18H21Cl2N5O.ClH/c1-11-17(22-23-25(11)14-2-5-21-6-3-14)18(26)24-7-4-12-8-13(19)9-16(20)15(12)10-24;/h8-9,14,21H,2-7,10H2,1H3;1H
InChIKeyMCCGMNFZQMEYAQ-UHFFFAOYSA-N
MW430.77 g/mol
LogP3.44
Rot. Bonds2

About (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (PubChem CID 119813516) has the molecular formula C18H22Cl3N5O and a molecular weight of 430.77 g/mol. Its IUPAC name is (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
PubChem CID119813516
Molecular FormulaC18H22Cl3N5O
Molecular Weight430.77 g/mol
Exact Mass429.09
IUPAC Name(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)nnn1C1CCNCC1.Cl
InChIInChI=1S/C18H21Cl2N5O.ClH/c1-11-17(22-23-25(11)14-2-5-21-6-3-14)18(26)24-7-4-12-8-13(19)9-16(20)15(12)10-24;/h8-9,14,21H,2-7,10H2,1H3;1H
InChIKeyMCCGMNFZQMEYAQ-UHFFFAOYSA-N
XLogP3.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[4-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 119683408
(4-ethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119794876
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119788299
(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119803692
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119804279
[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119831869
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119399369
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713
(2,2-dimethylthiomorpholin-4-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119791834
(4-benzylpiperidin-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119671865
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119778435
(4-fluorophenyl)-[1-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperidin-3-yl]methanone
CID 119798386

Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The IUPAC name of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (CID 119813516) is (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The canonical SMILES for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is Cc1c(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)nnn1C1CCNCC1.Cl.
What is the InChIKey of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The InChIKey is MCCGMNFZQMEYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O.ClH/c1-11-17(22-23-25(11)14-2-5-21-6-3-14)18(26)24-7-4-12-8-13(19)9-16(20)15(12)10-24;/h8-9,14,21H,2-7,10H2,1H3;1H.
What are the key properties of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride has a molecular weight of 430.77 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119813516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).