methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate

C23H22N4O4 — CID 3601439

IUPACmethyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate
SMILESCCCn1c(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H22N4O4/c1-3-13-26-18-20(24-19(26)16-9-11-17(12-10-16)22(29)31-2)27(23(30)25-21(18)28)14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,25,28,30)
InChIKeyZJCUWBWYSNWEQK-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.80
Rot. Bonds6

About methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate

methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate (PubChem CID 3601439) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate
PubChem CID3601439
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate
SMILESCCCn1c(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H22N4O4/c1-3-13-26-18-20(24-19(26)16-9-11-17(12-10-16)22(29)31-2)27(23(30)25-21(18)28)14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,25,28,30)
InChIKeyZJCUWBWYSNWEQK-UHFFFAOYSA-N
XLogP2.80
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate?
The IUPAC name of methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate (CID 3601439) is methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate.
What is the SMILES notation for methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate?
The canonical SMILES for methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate is CCCn1c(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate?
The InChIKey is ZJCUWBWYSNWEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-13-26-18-20(24-19(26)16-9-11-17(12-10-16)22(29)31-2)27(23(30)25-21(18)28)14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,25,28,30).
What are the key properties of methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate?
methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate has a molecular weight of 418.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate is sourced from PubChem (CID 3601439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).