[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride

C17H20Cl2N6O — CID 119411822

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CC[C@@H](N)C2)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C17H18N6O.2ClH/c1-11-16(17(24)22-8-6-13(18)10-22)20-21-23(11)15-4-2-3-12-9-19-7-5-14(12)15;;/h2-5,7,9,13H,6,8,10,18H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyKSJARBZLLYFWOY-FFXKMJQXSA-N
MW395.29 g/mol
LogP2.14
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride (PubChem CID 119411822) has the molecular formula C17H20Cl2N6O and a molecular weight of 395.29 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
PubChem CID119411822
Molecular FormulaC17H20Cl2N6O
Molecular Weight395.29 g/mol
Exact Mass394.11
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CC[C@@H](N)C2)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C17H18N6O.2ClH/c1-11-16(17(24)22-8-6-13(18)10-22)20-21-23(11)15-4-2-3-12-9-19-7-5-14(12)15;;/h2-5,7,9,13H,6,8,10,18H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyKSJARBZLLYFWOY-FFXKMJQXSA-N
XLogP2.14
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride with MolForge

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Related Compounds

3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 120536576
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119416900
[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
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methyl-1-quinolin-5-yltriazol-4-yl)methanone;dihydrochloride
CID 119541912
1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 166224436
N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
CID 111695865
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone
CID 124611214
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride (CID 119411822) is [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride is Cc1c(C(=O)N2CC[C@@H](N)C2)nnn1-c1cccc2cnccc12.Cl.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is KSJARBZLLYFWOY-FFXKMJQXSA-N. The full InChI is InChI=1S/C17H18N6O.2ClH/c1-11-16(17(24)22-8-6-13(18)10-22)20-21-23(11)15-4-2-3-12-9-19-7-5-14(12)15;;/h2-5,7,9,13H,6,8,10,18H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 395.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119411822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).