7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C23H23N5O — CID 53201641

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(N2CCc3ccccc3C2)nc2nn(CCc3ccccc3)c(=O)n12
InChIInChI=1S/C23H23N5O/c1-17-15-21(26-13-12-19-9-5-6-10-20(19)16-26)24-22-25-27(23(29)28(17)22)14-11-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3
InChIKeyQLMAJUJYVXPHAD-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.00
Rot. Bonds4

About 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201641) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201641
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(N2CCc3ccccc3C2)nc2nn(CCc3ccccc3)c(=O)n12
InChIInChI=1S/C23H23N5O/c1-17-15-21(26-13-12-19-9-5-6-10-20(19)16-26)24-22-25-27(23(29)28(17)22)14-11-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3
InChIKeyQLMAJUJYVXPHAD-UHFFFAOYSA-N
XLogP3.00
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201641) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1cc(N2CCc3ccccc3C2)nc2nn(CCc3ccccc3)c(=O)n12.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is QLMAJUJYVXPHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-17-15-21(26-13-12-19-9-5-6-10-20(19)16-26)24-22-25-27(23(29)28(17)22)14-11-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 385.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-2-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).