1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione

C17H22N4O2 — CID 21258156

IUPAC1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(C34CC5CC(C3)C(C5)C4)[nH]c2c1=O
InChIInChI=1S/C17H22N4O2/c1-2-3-21-14(22)12-13(20-16(21)23)19-15(18-12)17-6-9-4-10(7-17)11(5-9)8-17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,23)
InChIKeyVGZCECDCJSAHBA-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.90
Rot. Bonds3

About 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione

1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione (PubChem CID 21258156) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione
PubChem CID21258156
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(C34CC5CC(C3)C(C5)C4)[nH]c2c1=O
InChIInChI=1S/C17H22N4O2/c1-2-3-21-14(22)12-13(20-16(21)23)19-15(18-12)17-6-9-4-10(7-17)11(5-9)8-17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,23)
InChIKeyVGZCECDCJSAHBA-UHFFFAOYSA-N
XLogP1.90
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione with MolForge

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Related Compounds

3-(3-morpholin-4-ylpropyl)-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 21258163
8-chloro-1-propyl-3,7-dihydropurine-2,6-dione
CID 86811838
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666
1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 45278986
1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 11781054
N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide
CID 11690712
7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
CID 21258171
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 11525283
8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione
CID 10612506
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669

Frequently Asked Questions

What is the IUPAC name of 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione (CID 21258156) is 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(C34CC5CC(C3)C(C5)C4)[nH]c2c1=O.
What is the InChIKey of 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is VGZCECDCJSAHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-3-21-14(22)12-13(20-16(21)23)19-15(18-12)17-6-9-4-10(7-17)11(5-9)8-17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,23).
What are the key properties of 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione?
1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 314.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 21258156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).