[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium

C26H40N7O2+ — CID 18173078

IUPAC[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C[NH2+]CCCn3ccnc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H39N7O2/c1-3-10-32-24-22(25(34)33(11-4-2)26(32)35)29-23(30-24)20-14-18-6-7-19(15-20)21(18)16-27-8-5-12-31-13-9-28-17-31/h9,13,17-21,27H,3-8,10-12,14-16H2,1-2H3,(H,29,30)/p+1
InChIKeyXWQXBZTZVMHYFI-UHFFFAOYSA-O
MW482.65 g/mol
LogP2.08
Rot. Bonds11

About [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium

[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium (PubChem CID 18173078) has the molecular formula C26H40N7O2+ and a molecular weight of 482.65 g/mol. Its IUPAC name is [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium.

Molecular Properties

Compound Name[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium
PubChem CID18173078
Molecular FormulaC26H40N7O2+
Molecular Weight482.65 g/mol
Exact Mass482.32
IUPAC Name[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C[NH2+]CCCn3ccnc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H39N7O2/c1-3-10-32-24-22(25(34)33(11-4-2)26(32)35)29-23(30-24)20-14-18-6-7-19(15-20)21(18)16-27-8-5-12-31-13-9-28-17-31/h9,13,17-21,27H,3-8,10-12,14-16H2,1-2H3,(H,29,30)/p+1
InChIKeyXWQXBZTZVMHYFI-UHFFFAOYSA-O
XLogP2.08
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium with MolForge

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Related Compounds

8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 90774684
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium
CID 18173057
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-[8-(1H-benzimidazol-2-ylmethylamino)-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173058
tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate
CID 69267701
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385
8-[(1R,2S,4R,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 166896257
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11551701
1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
CID 57088174
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
CID 163952483

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium?
The IUPAC name of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium (CID 18173078) is [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium.
What is the SMILES notation for [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium?
The canonical SMILES for [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium is CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C[NH2+]CCCn3ccnc3)nc2n(CCC)c1=O.
What is the InChIKey of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium?
The InChIKey is XWQXBZTZVMHYFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H39N7O2/c1-3-10-32-24-22(25(34)33(11-4-2)26(32)35)29-23(30-24)20-14-18-6-7-19(15-20)21(18)16-27-8-5-12-31-13-9-28-17-31/h9,13,17-21,27H,3-8,10-12,14-16H2,1-2H3,(H,29,30)/p+1.
What are the key properties of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium?
[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium has a molecular weight of 482.65 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium is sourced from PubChem (CID 18173078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).