2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

C18H17N5O2 — CID 154754947

IUPAC2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)NCc2nnc3ccccn23)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O2/c1-22-11-14(12-6-2-3-7-13(12)18(22)25)17(24)19-10-16-21-20-15-8-4-5-9-23(15)16/h2-9,14H,10-11H2,1H3,(H,19,24)
InChIKeyCEEPFXPXCDMRMU-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.21
Rot. Bonds3

About 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 154754947) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID154754947
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)NCc2nnc3ccccn23)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O2/c1-22-11-14(12-6-2-3-7-13(12)18(22)25)17(24)19-10-16-21-20-15-8-4-5-9-23(15)16/h2-9,14H,10-11H2,1H3,(H,19,24)
InChIKeyCEEPFXPXCDMRMU-UHFFFAOYSA-N
XLogP1.21
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 154754947) is 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is CN1CC(C(=O)NCc2nnc3ccccn23)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is CEEPFXPXCDMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-22-11-14(12-6-2-3-7-13(12)18(22)25)17(24)19-10-16-21-20-15-8-4-5-9-23(15)16/h2-9,14H,10-11H2,1H3,(H,19,24).
What are the key properties of 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 335.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 154754947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).