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

C22H21N5O2 — CID 58448301

IUPAC5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1CCc2c(cccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)C1
InChIInChI=1S/C22H21N5O2/c1-26-11-10-18-16(13-26)8-5-9-19(18)29-14-17-12-20(28)27-22(23-17)24-21(25-27)15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyGLNLFLNNVMSYRE-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.65
Rot. Bonds4

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

5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448301) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448301
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1CCc2c(cccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)C1
InChIInChI=1S/C22H21N5O2/c1-26-11-10-18-16(13-26)8-5-9-19(18)29-14-17-12-20(28)27-22(23-17)24-21(25-27)15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyGLNLFLNNVMSYRE-UHFFFAOYSA-N
XLogP2.65
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448301) is 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN1CCc2c(cccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)C1.
What is the InChIKey of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GLNLFLNNVMSYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-26-11-10-18-16(13-26)8-5-9-19(18)29-14-17-12-20(28)27-22(23-17)24-21(25-27)15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,23,24,25).
What are the key properties of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 387.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).