(2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone

C18H19N5O — CID 97217135

IUPAC(2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC2(C)C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C18H19N5O/c1-12-16(17(24)22-10-8-18(22,2)3)20-21-23(12)15-6-4-5-13-11-19-9-7-14(13)15/h4-7,9,11H,8,10H2,1-3H3
InChIKeyMKNYQYIAKKUJKP-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.75
Rot. Bonds2

About (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone

(2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone (PubChem CID 97217135) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
PubChem CID97217135
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC2(C)C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C18H19N5O/c1-12-16(17(24)22-10-8-18(22,2)3)20-21-23(12)15-6-4-5-13-11-19-9-7-14(13)15/h4-7,9,11H,8,10H2,1-3H3
InChIKeyMKNYQYIAKKUJKP-UHFFFAOYSA-N
XLogP2.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Phenyl-3-(Quinolin-6-Ylmethyl)-3,5,6,7-Tetrahydro-4h-[1,2,3]triazolo[4,5-C]pyridin-4-One
CID 44512602
N-quinolin-3-yl-2H-triazole-4-carboxamide
CID 16663120
2-{1-(2-fluorophenyl)-4-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-1H-1,2,3-triazol-5-yl}pyridine
CID 71793903
1H-1,2,3-Triazole-4-carboxamide, 5-methyl-N-phenyl-1-(4-quinolinyl)-
CID 3053679
5-methyl-N-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 37266142
1-(2-fluorobenzyl)-N-(5-isoquinolinylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42124078
N-{1,3-dimethyl-6-[(4-methylphenyl)sulfonyl]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-2-methoxyacetamide
CID 45498532
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]quinoxaline-2-carboxamide
CID 45797499
N,1-dimethyl-3-propan-2-yl-N-(quinolin-5-ylmethyl)pyrazole-5-carboxamide
CID 46964857
N-Butyl-1-(4-fluorophenyl)-N-methyl-5-(pyridin-4-YL)-1H-1,2,3-triazole-4-carboxamide
CID 53036926
N-Butyl-N-ethyl-1-(4-fluorophenyl)-5-(pyridin-4-YL)-1H-1,2,3-triazole-4-carboxamide
CID 53123541
5-methyl-N-(2-methylbutan-2-yl)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 53606034

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone?
The IUPAC name of (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone (CID 97217135) is (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone.
What is the SMILES notation for (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone?
The canonical SMILES for (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone is Cc1c(C(=O)N2CCC2(C)C)nnn1-c1cccc2cnccc12.
What is the InChIKey of (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone?
The InChIKey is MKNYQYIAKKUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12-16(17(24)22-10-8-18(22,2)3)20-21-23(12)15-6-4-5-13-11-19-9-7-14(13)15/h4-7,9,11H,8,10H2,1-3H3.
What are the key properties of (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone?
(2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone has a molecular weight of 321.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylazetidin-1-yl)-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone is sourced from PubChem (CID 97217135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).