8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione

C21H30N4O2 — CID 18767730

IUPAC8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESC=CC12CCC(c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)(CC1)CC2
InChIInChI=1S/C21H30N4O2/c1-4-13-24-16-15(17(26)25(14-5-2)19(24)27)22-18(23-16)21-10-7-20(6-3,8-11-21)9-12-21/h6H,3-5,7-14H2,1-2H3,(H,22,23)
InChIKeyALXQOEJNNOACPH-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.48
Rot. Bonds6

About 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione

8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 18767730) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID18767730
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESC=CC12CCC(c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)(CC1)CC2
InChIInChI=1S/C21H30N4O2/c1-4-13-24-16-15(17(26)25(14-5-2)19(24)27)22-18(23-16)21-10-7-20(6-3,8-11-21)9-12-21/h6H,3-5,7-14H2,1-2H3,(H,22,23)
InChIKeyALXQOEJNNOACPH-UHFFFAOYSA-N
XLogP3.48
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
CID 18767654
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 91459113
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxabicyclo[2.2.2]octane-1-carbaldehyde
CID 18767721
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
CID 20600670
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxo-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 139949537
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 18767730) is 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione is C=CC12CCC(c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)(CC1)CC2.
What is the InChIKey of 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ALXQOEJNNOACPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-4-13-24-16-15(17(26)25(14-5-2)19(24)27)22-18(23-16)21-10-7-20(6-3,8-11-21)9-12-21/h6H,3-5,7-14H2,1-2H3,(H,22,23).
What are the key properties of 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 370.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 18767730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).