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

C23H23N5O — CID 50748773

IUPAC6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN3CCc4ccccc4C3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C23H23N5O/c1-16-20(13-17-7-3-2-4-8-17)22(29)28-23(24-16)25-21(26-28)15-27-12-11-18-9-5-6-10-19(18)14-27/h2-10H,11-15H2,1H3,(H,24,25,26)
InChIKeyXLGXVPKZLKADBL-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.88
Rot. Bonds4

About 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50748773) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50748773
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN3CCc4ccccc4C3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C23H23N5O/c1-16-20(13-17-7-3-2-4-8-17)22(29)28-23(24-16)25-21(26-28)15-27-12-11-18-9-5-6-10-19(18)14-27/h2-10H,11-15H2,1H3,(H,24,25,26)
InChIKeyXLGXVPKZLKADBL-UHFFFAOYSA-N
XLogP2.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50748773) is 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CN3CCc4ccccc4C3)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XLGXVPKZLKADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-16-20(13-17-7-3-2-4-8-17)22(29)28-23(24-16)25-21(26-28)15-27-12-11-18-9-5-6-10-19(18)14-27/h2-10H,11-15H2,1H3,(H,24,25,26).
What are the key properties of 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 385.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50748773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).