1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride

C18H22Cl2N6O — CID 119416900

IUPAC1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CCCNCC2)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C18H20N6O.2ClH/c1-13-17(18(25)23-10-3-7-19-9-11-23)21-22-24(13)16-5-2-4-14-12-20-8-6-15(14)16;;/h2,4-6,8,12,19H,3,7,9-11H2,1H3;2*1H
InChIKeyQGYHXQGLNPWHOD-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.40
Rot. Bonds2

About 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride

1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride (PubChem CID 119416900) has the molecular formula C18H22Cl2N6O and a molecular weight of 409.32 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
PubChem CID119416900
Molecular FormulaC18H22Cl2N6O
Molecular Weight409.32 g/mol
Exact Mass408.12
IUPAC Name1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CCCNCC2)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C18H20N6O.2ClH/c1-13-17(18(25)23-10-3-7-19-9-11-23)21-22-24(13)16-5-2-4-14-12-20-8-6-15(14)16;;/h2,4-6,8,12,19H,3,7,9-11H2,1H3;2*1H
InChIKeyQGYHXQGLNPWHOD-UHFFFAOYSA-N
XLogP2.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119411822
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
1-isoquinolin-5-yl-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119427242
3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 120536576
[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119633171
(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
CID 97314089
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698
1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 166224436
2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120522017
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359362
(3-methylpiperazin-1-yl)-(5-methyl-1-quinolin-8-yltriazol-4-yl)methanone
CID 119577878

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride (CID 119416900) is 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride is Cc1c(C(=O)N2CCCNCC2)nnn1-c1cccc2cnccc12.Cl.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is QGYHXQGLNPWHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.2ClH/c1-13-17(18(25)23-10-3-7-19-9-11-23)21-22-24(13)16-5-2-4-14-12-20-8-6-15(14)16;;/h2,4-6,8,12,19H,3,7,9-11H2,1H3;2*1H.
What are the key properties of 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 409.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119416900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).