ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate

C22H32N4O4 — CID 69266175

IUPACethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C(=O)OCC)nc2n(CCC)c1=O
InChIInChI=1S/C22H32N4O4/c1-4-9-25-19-17(20(27)26(10-5-2)22(25)29)23-18(24-19)15-11-13-7-8-14(12-15)16(13)21(28)30-6-3/h13-16H,4-12H2,1-3H3,(H,23,24)
InChIKeySKGIYVSSGFXJKW-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.79
Rot. Bonds7

About ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69266175) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
PubChem CID69266175
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nameethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C(=O)OCC)nc2n(CCC)c1=O
InChIInChI=1S/C22H32N4O4/c1-4-9-25-19-17(20(27)26(10-5-2)22(25)29)23-18(24-19)15-11-13-7-8-14(12-15)16(13)21(28)30-6-3/h13-16H,4-12H2,1-3H3,(H,23,24)
InChIKeySKGIYVSSGFXJKW-UHFFFAOYSA-N
XLogP2.79
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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
tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate
CID 18173066
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69351187
8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 90774684
8-[8-(1H-benzimidazol-2-ylmethylamino)-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173058
1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium
CID 18173057
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate
CID 142778777
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate (CID 69266175) is ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate is CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C(=O)OCC)nc2n(CCC)c1=O.
What is the InChIKey of ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SKGIYVSSGFXJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-9-25-19-17(20(27)26(10-5-2)22(25)29)23-18(24-19)15-11-13-7-8-14(12-15)16(13)21(28)30-6-3/h13-16H,4-12H2,1-3H3,(H,23,24).
What are the key properties of ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69266175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).