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

C23H22N6O4 — CID 139268892

IUPAC7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1nc3cc4c(cc3[nH]1)OCO4)N2Cc1ccccc1
InChIInChI=1S/C23H22N6O4/c1-2-28-21-20(22(30)27-23(28)31)29(11-13-6-4-3-5-7-13)19(26-21)10-18-24-14-8-16-17(33-12-32-16)9-15(14)25-18/h3-9,20-21H,2,10-12H2,1H3,(H,24,25)(H,27,30,31)
InChIKeyDBAABSYRQQAMLU-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.01
Rot. Bonds5

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

7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione (PubChem CID 139268892) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione
PubChem CID139268892
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1nc3cc4c(cc3[nH]1)OCO4)N2Cc1ccccc1
InChIInChI=1S/C23H22N6O4/c1-2-28-21-20(22(30)27-23(28)31)29(11-13-6-4-3-5-7-13)19(26-21)10-18-24-14-8-16-17(33-12-32-16)9-15(14)25-18/h3-9,20-21H,2,10-12H2,1H3,(H,24,25)(H,27,30,31)
InChIKeyDBAABSYRQQAMLU-UHFFFAOYSA-N
XLogP2.01
TPSA112.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-ethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione (CID 139268892) is 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione is CCN1C(=O)NC(=O)C2C1N=C(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-ethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is DBAABSYRQQAMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-2-28-21-20(22(30)27-23(28)31)29(11-13-6-4-3-5-7-13)19(26-21)10-18-24-14-8-16-17(33-12-32-16)9-15(14)25-18/h3-9,20-21H,2,10-12H2,1H3,(H,24,25)(H,27,30,31).
What are the key properties of 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione?
7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 446.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 139268892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).