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

C30H27N5O2 — CID 53048651

IUPAC4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(CC(=O)N2CCc3ccccc3C2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
InChIInChI=1S/C30H27N5O2/c1-21-26(18-27(36)33-17-16-23-12-8-9-15-25(23)20-33)29(37)35-30(34(21)19-22-10-4-2-5-11-22)31-28(32-35)24-13-6-3-7-14-24/h2-15H,16-20H2,1H3
InChIKeyXUUXDSJBWDIQPO-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.04
Rot. Bonds5

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

4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53048651) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53048651
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(CC(=O)N2CCc3ccccc3C2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
InChIInChI=1S/C30H27N5O2/c1-21-26(18-27(36)33-17-16-23-12-8-9-15-25(23)20-33)29(37)35-30(34(21)19-22-10-4-2-5-11-22)31-28(32-35)24-13-6-3-7-14-24/h2-15H,16-20H2,1H3
InChIKeyXUUXDSJBWDIQPO-UHFFFAOYSA-N
XLogP4.04
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-cyclopropylacetamide
CID 53048673
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide
CID 53048657
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide
CID 53048677
4,5-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50753841
N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 53048686
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5,7-dimethyl-2-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750280
6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 92902790
2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-[(2S)-butan-2-yl]acetamide
CID 92902789
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680042

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53048651) is 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(CC(=O)N2CCc3ccccc3C2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XUUXDSJBWDIQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-21-26(18-27(36)33-17-16-23-12-8-9-15-25(23)20-33)29(37)35-30(34(21)19-22-10-4-2-5-11-22)31-28(32-35)24-13-6-3-7-14-24/h2-15H,16-20H2,1H3.
What are the key properties of 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 489.58 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53048651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).