2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one

C26H28N4O4 — CID 135457900

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one
SMILESCOc1ccc(Cc2nc3c(ncn3C(CCCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C26H28N4O4/c1-17(31)20(11-7-10-18-8-5-4-6-9-18)30-16-27-24-25(30)28-23(29-26(24)32)15-19-12-13-21(33-2)22(14-19)34-3/h4-6,8-9,12-14,16,20H,7,10-11,15H2,1-3H3,(H,28,29,32)
InChIKeyGUPZQWXDAQTEDV-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.88
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one

2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one (PubChem CID 135457900) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one
PubChem CID135457900
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one
SMILESCOc1ccc(Cc2nc3c(ncn3C(CCCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C26H28N4O4/c1-17(31)20(11-7-10-18-8-5-4-6-9-18)30-16-27-24-25(30)28-23(29-26(24)32)15-19-12-13-21(33-2)22(14-19)34-3/h4-6,8-9,12-14,16,20H,7,10-11,15H2,1-3H3,(H,28,29,32)
InChIKeyGUPZQWXDAQTEDV-UHFFFAOYSA-N
XLogP3.88
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one (CID 135457900) is 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one is COc1ccc(Cc2nc3c(ncn3C(CCCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one?
The InChIKey is GUPZQWXDAQTEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17(31)20(11-7-10-18-8-5-4-6-9-18)30-16-27-24-25(30)28-23(29-26(24)32)15-19-12-13-21(33-2)22(14-19)34-3/h4-6,8-9,12-14,16,20H,7,10-11,15H2,1-3H3,(H,28,29,32).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one?
2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one has a molecular weight of 460.53 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one is sourced from PubChem (CID 135457900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).