[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride

C18H22Cl2N6O — CID 119633171

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CCCC2CN)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C18H20N6O.2ClH/c1-12-17(18(25)23-9-3-5-14(23)10-19)21-22-24(12)16-6-2-4-13-11-20-8-7-15(13)16;;/h2,4,6-8,11,14H,3,5,9-10,19H2,1H3;2*1H
InChIKeyJMRJMJOVOXJPRL-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.53
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride (PubChem CID 119633171) has the molecular formula C18H22Cl2N6O and a molecular weight of 409.32 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
PubChem CID119633171
Molecular FormulaC18H22Cl2N6O
Molecular Weight409.32 g/mol
Exact Mass408.12
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CCCC2CN)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C18H20N6O.2ClH/c1-12-17(18(25)23-9-3-5-14(23)10-19)21-22-24(12)16-6-2-4-13-11-20-8-7-15(13)16;;/h2,4,6-8,11,14H,3,5,9-10,19H2,1H3;2*1H
InChIKeyJMRJMJOVOXJPRL-UHFFFAOYSA-N
XLogP2.53
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119411822
(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
CID 97314089
3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 120536576
1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119416900
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
[2-(methylaminomethyl)pyrrolidin-1-yl]-(5-methyl-1-quinolin-8-yltriazol-4-yl)methanone
CID 119649859
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119632254
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
CID 96539581
N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
CID 111695865
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
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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride (CID 119633171) is [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride is Cc1c(C(=O)N2CCCC2CN)nnn1-c1cccc2cnccc12.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is JMRJMJOVOXJPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.2ClH/c1-12-17(18(25)23-9-3-5-14(23)10-19)21-22-24(12)16-6-2-4-13-11-20-8-7-15(13)16;;/h2,4,6-8,11,14H,3,5,9-10,19H2,1H3;2*1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 409.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119633171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).