1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione

C17H14N4O3 — CID 11427243

IUPAC1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione
SMILESCOc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H14N4O3/c1-24-12-7-8-20-13(9-12)18-15-14(20)16(22)19-17(23)21(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,22,23)
InChIKeyHXWKNPQOEBPOOC-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.39
Rot. Bonds3

About 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione

1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione (PubChem CID 11427243) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione
PubChem CID11427243
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione
SMILESCOc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H14N4O3/c1-24-12-7-8-20-13(9-12)18-15-14(20)16(22)19-17(23)21(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,22,23)
InChIKeyHXWKNPQOEBPOOC-UHFFFAOYSA-N
XLogP1.39
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione (CID 11427243) is 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione is COc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione?
The InChIKey is HXWKNPQOEBPOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-12-7-8-20-13(9-12)18-15-14(20)16(22)19-17(23)21(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,22,23).
What are the key properties of 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione?
1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione has a molecular weight of 322.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-methoxypurino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 11427243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).