7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

C15H18N4O2 — CID 119039946

IUPAC7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCc1nc2ncncc2[nH]1
InChIInChI=1S/C15H18N4O2/c20-14(5-11-4-9-1-2-10(11)3-9)21-7-13-18-12-6-16-8-17-15(12)19-13/h6,8-11H,1-5,7H2,(H,16,17,18,19)
InChIKeyZUJUDQHJOFUADC-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.22
Rot. Bonds4

About 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 119039946) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID119039946
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCc1nc2ncncc2[nH]1
InChIInChI=1S/C15H18N4O2/c20-14(5-11-4-9-1-2-10(11)3-9)21-7-13-18-12-6-16-8-17-15(12)19-13/h6,8-11H,1-5,7H2,(H,16,17,18,19)
InChIKeyZUJUDQHJOFUADC-UHFFFAOYSA-N
XLogP2.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopyrimidin-5-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 71913282
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923520
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932885
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174582
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894
8-(ethoxymethyl)-7H-purine
CID 114402549
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174409
3-(7H-purin-8-yl)propanoic acid
CID 83671901
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11930640

Frequently Asked Questions

What is the IUPAC name of 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 119039946) is 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(CC1CC2CCC1C2)OCc1nc2ncncc2[nH]1.
What is the InChIKey of 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is ZUJUDQHJOFUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-14(5-11-4-9-1-2-10(11)3-9)21-7-13-18-12-6-16-8-17-15(12)19-13/h6,8-11H,1-5,7H2,(H,16,17,18,19).
What are the key properties of 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 286.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 119039946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).