methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate

C24H36N4O4 — CID 11995553

IUPACmethyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CCCC(=O)OC)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C24H36N4O4/c1-4-15-27-19-18(20(30)28(16-5-2)22(27)31)25-21(26-19)24-12-9-23(10-13-24,11-14-24)8-6-7-17(29)32-3/h4-16H2,1-3H3,(H,25,26)
InChIKeyYUAKCGCJMNJUDJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.64
Rot. Bonds9

About methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate

methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate (PubChem CID 11995553) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
PubChem CID11995553
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Namemethyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CCCC(=O)OC)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C24H36N4O4/c1-4-15-27-19-18(20(30)28(16-5-2)22(27)31)25-21(26-19)24-12-9-23(10-13-24,11-14-24)8-6-7-17(29)32-3/h4-16H2,1-3H3,(H,25,26)
InChIKeyYUAKCGCJMNJUDJ-UHFFFAOYSA-N
XLogP3.64
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate with MolForge

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Related Compounds

8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
CID 18767637
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
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
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
CID 18767654
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
8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 91459113

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate?
The IUPAC name of methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate (CID 11995553) is methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate.
What is the SMILES notation for methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate?
The canonical SMILES for methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate is CCCn1c(=O)c2[nH]c(C34CCC(CCCC(=O)OC)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate?
The InChIKey is YUAKCGCJMNJUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-4-15-27-19-18(20(30)28(16-5-2)22(27)31)25-21(26-19)24-12-9-23(10-13-24,11-14-24)8-6-7-17(29)32-3/h4-16H2,1-3H3,(H,25,26).
What are the key properties of methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate?
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate has a molecular weight of 444.58 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate is sourced from PubChem (CID 11995553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).