4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione

C24H22N4O2 — CID 91187102

IUPAC4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione
SMILESCCCn1c(=O)c2c([nH]c3cc(-c4ccccc4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H22N4O2/c1-2-13-26-23(29)21-22(28(24(26)30)15-17-9-5-3-6-10-17)25-20-14-19(16-27(20)21)18-11-7-4-8-12-18/h3-12,14,16,25H,2,13,15H2,1H3
InChIKeyBFCQQDMFXUQJSL-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.87
Rot. Bonds5

About 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione

4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione (PubChem CID 91187102) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione.

Molecular Properties

Compound Name4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione
PubChem CID91187102
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione
SMILESCCCn1c(=O)c2c([nH]c3cc(-c4ccccc4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H22N4O2/c1-2-13-26-23(29)21-22(28(24(26)30)15-17-9-5-3-6-10-17)25-20-14-19(16-27(20)21)18-11-7-4-8-12-18/h3-12,14,16,25H,2,13,15H2,1H3
InChIKeyBFCQQDMFXUQJSL-UHFFFAOYSA-N
XLogP3.87
TPSA64.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione?
The IUPAC name of 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione (CID 91187102) is 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione.
What is the SMILES notation for 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione?
The canonical SMILES for 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione is CCCn1c(=O)c2c([nH]c3cc(-c4ccccc4)cn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione?
The InChIKey is BFCQQDMFXUQJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-2-13-26-23(29)21-22(28(24(26)30)15-17-9-5-3-6-10-17)25-20-14-19(16-27(20)21)18-11-7-4-8-12-18/h3-12,14,16,25H,2,13,15H2,1H3.
What are the key properties of 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione?
4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione has a molecular weight of 398.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-phenyl-2-propyl-5H-purino[7,8-a]pyrrole-1,3-dione is sourced from PubChem (CID 91187102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).