7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione

C24H22N6O4 — CID 122508414

IUPAC7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc4c(cc3[nH]1)OCO4)n2Cc1ccccc1
InChIInChI=1S/C24H22N6O4/c1-2-8-29-22-21(23(31)28-24(29)32)30(12-14-6-4-3-5-7-14)20(27-22)11-19-25-15-9-17-18(34-13-33-17)10-16(15)26-19/h3-7,9-10H,2,8,11-13H2,1H3,(H,25,26)(H,28,31,32)
InChIKeyDXPLGNDECHMRIY-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.54
Rot. Bonds6

About 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione

7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione (PubChem CID 122508414) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione
PubChem CID122508414
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc4c(cc3[nH]1)OCO4)n2Cc1ccccc1
InChIInChI=1S/C24H22N6O4/c1-2-8-29-22-21(23(31)28-24(29)32)30(12-14-6-4-3-5-7-14)20(27-22)11-19-25-15-9-17-18(34-13-33-17)10-16(15)26-19/h3-7,9-10H,2,8,11-13H2,1H3,(H,25,26)(H,28,31,32)
InChIKeyDXPLGNDECHMRIY-UHFFFAOYSA-N
XLogP2.54
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione (CID 122508414) is 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc4c(cc3[nH]1)OCO4)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione?
The InChIKey is DXPLGNDECHMRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-2-8-29-22-21(23(31)28-24(29)32)30(12-14-6-4-3-5-7-14)20(27-22)11-19-25-15-9-17-18(34-13-33-17)10-16(15)26-19/h3-7,9-10H,2,8,11-13H2,1H3,(H,25,26)(H,28,31,32).
What are the key properties of 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione?
7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione has a molecular weight of 458.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propylpurine-2,6-dione is sourced from PubChem (CID 122508414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).