1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione

C25H22N4O2 — CID 11729275

IUPAC1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3cc(-c4ccccc4)ccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H22N4O2/c1-2-14-28-24(30)22-23(29(25(28)31)17-18-9-5-3-6-10-18)26-21-16-20(13-15-27(21)22)19-11-7-4-8-12-19/h3-13,15-16H,2,14,17H2,1H3
InChIKeyPRAIDRDLWXIJJH-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.94
Rot. Bonds5

About 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione

1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione (PubChem CID 11729275) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione
PubChem CID11729275
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3cc(-c4ccccc4)ccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H22N4O2/c1-2-14-28-24(30)22-23(29(25(28)31)17-18-9-5-3-6-10-18)26-21-16-20(13-15-27(21)22)19-11-7-4-8-12-19/h3-13,15-16H,2,14,17H2,1H3
InChIKeyPRAIDRDLWXIJJH-UHFFFAOYSA-N
XLogP3.94
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione (CID 11729275) is 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione is CCCn1c(=O)c2c(nc3cc(-c4ccccc4)ccn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione?
The InChIKey is PRAIDRDLWXIJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-14-28-24(30)22-23(29(25(28)31)17-18-9-5-3-6-10-18)26-21-16-20(13-15-27(21)22)19-11-7-4-8-12-19/h3-13,15-16H,2,14,17H2,1H3.
What are the key properties of 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione?
1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione has a molecular weight of 410.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-phenyl-3-propylpurino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 11729275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).