2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol

C21H19N5O — CID 142617436

IUPAC2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESOc1ccc2c(c1)CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2
InChIInChI=1S/C21H19N5O/c27-16-8-7-13-9-10-25(12-15(13)11-16)21-18-4-2-1-3-17(18)20-23-22-19(14-5-6-14)26(20)24-21/h1-4,7-8,11,14,27H,5-6,9-10,12H2
InChIKeyFAEZUTQSLSVJPF-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.42
Rot. Bonds2

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

2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 142617436) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID142617436
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESOc1ccc2c(c1)CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2
InChIInChI=1S/C21H19N5O/c27-16-8-7-13-9-10-25(12-15(13)11-16)21-18-4-2-1-3-17(18)20-23-22-19(14-5-6-14)26(20)24-21/h1-4,7-8,11,14,27H,5-6,9-10,12H2
InChIKeyFAEZUTQSLSVJPF-UHFFFAOYSA-N
XLogP3.42
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol (CID 142617436) is 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol is Oc1ccc2c(c1)CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2.
What is the InChIKey of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is FAEZUTQSLSVJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c27-16-8-7-13-9-10-25(12-15(13)11-16)21-18-4-2-1-3-17(18)20-23-22-19(14-5-6-14)26(20)24-21/h1-4,7-8,11,14,27H,5-6,9-10,12H2.
What are the key properties of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol?
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 357.42 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 142617436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).