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

C24H24N6O4 — CID 139268890

IUPAC7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(=O)NC(=O)C2C1N=C(Cc1nc3cc4c(cc3[nH]1)OCO4)N2Cc1ccccc1
InChIInChI=1S/C24H24N6O4/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/h3-7,9-10,21-22H,2,8,11-13H2,1H3,(H,25,26)(H,28,31,32)
InChIKeyMMKTYKZUPIXYSP-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.40
Rot. Bonds6

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

7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 139268890) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione
PubChem CID139268890
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(=O)NC(=O)C2C1N=C(Cc1nc3cc4c(cc3[nH]1)OCO4)N2Cc1ccccc1
InChIInChI=1S/C24H24N6O4/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/h3-7,9-10,21-22H,2,8,11-13H2,1H3,(H,25,26)(H,28,31,32)
InChIKeyMMKTYKZUPIXYSP-UHFFFAOYSA-N
XLogP2.40
TPSA112.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.40
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-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione (CID 139268890) is 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-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-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(=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-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MMKTYKZUPIXYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/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/h3-7,9-10,21-22H,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-propyl-4,5-dihydropurine-2,6-dione?
7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 460.49 g/mol, XLogP of 2.40, 6 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-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 139268890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).