N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C21H20N6O — CID 142617418

IUPACN-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(c1nn3c(C)nnc3c3ccccc13)CC2
InChIInChI=1S/C21H20N6O/c1-13-23-24-20-18-5-3-4-6-19(18)21(25-27(13)20)26-10-9-15-7-8-17(22-14(2)28)11-16(15)12-26/h3-8,11H,9-10,12H2,1-2H3,(H,22,28)
InChIKeyVQJCOUVBFJOROD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.11
Rot. Bonds2

About N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 142617418) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID142617418
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(c1nn3c(C)nnc3c3ccccc13)CC2
InChIInChI=1S/C21H20N6O/c1-13-23-24-20-18-5-3-4-6-19(18)21(25-27(13)20)26-10-9-15-7-8-17(22-14(2)28)11-16(15)12-26/h3-8,11H,9-10,12H2,1-2H3,(H,22,28)
InChIKeyVQJCOUVBFJOROD-UHFFFAOYSA-N
XLogP3.11
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 142617418) is N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1)CN(c1nn3c(C)nnc3c3ccccc13)CC2.
What is the InChIKey of N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is VQJCOUVBFJOROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-23-24-20-18-5-3-4-6-19(18)21(25-27(13)20)26-10-9-15-7-8-17(22-14(2)28)11-16(15)12-26/h3-8,11H,9-10,12H2,1-2H3,(H,22,28).
What are the key properties of N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 372.43 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 142617418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).