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

C24H22N6O4 — CID 139268895

IUPAC7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESO=C1NC(=O)N(C2CC2)C2N=C(Cc3nc4cc5c(cc4[nH]3)OCO5)N(Cc3ccccc3)C12
InChIInChI=1S/C24H22N6O4/c31-23-21-22(30(14-6-7-14)24(32)28-23)27-20(29(21)11-13-4-2-1-3-5-13)10-19-25-15-8-17-18(34-12-33-17)9-16(15)26-19/h1-5,8-9,14,21-22H,6-7,10-12H2,(H,25,26)(H,28,31,32)
InChIKeyCJSYNRMFGGNLDR-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.16
Rot. Bonds5

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

7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 139268895) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione
PubChem CID139268895
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESO=C1NC(=O)N(C2CC2)C2N=C(Cc3nc4cc5c(cc4[nH]3)OCO5)N(Cc3ccccc3)C12
InChIInChI=1S/C24H22N6O4/c31-23-21-22(30(14-6-7-14)24(32)28-23)27-20(29(21)11-13-4-2-1-3-5-13)10-19-25-15-8-17-18(34-12-33-17)9-16(15)26-19/h1-5,8-9,14,21-22H,6-7,10-12H2,(H,25,26)(H,28,31,32)
InChIKeyCJSYNRMFGGNLDR-UHFFFAOYSA-N
XLogP2.16
TPSA112.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione (CID 139268895) is 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione is O=C1NC(=O)N(C2CC2)C2N=C(Cc3nc4cc5c(cc4[nH]3)OCO5)N(Cc3ccccc3)C12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is CJSYNRMFGGNLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c31-23-21-22(30(14-6-7-14)24(32)28-23)27-20(29(21)11-13-4-2-1-3-5-13)10-19-25-15-8-17-18(34-12-33-17)9-16(15)26-19/h1-5,8-9,14,21-22H,6-7,10-12H2,(H,25,26)(H,28,31,32).
What are the key properties of 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione?
7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 458.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 139268895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).