4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid

C22H32N4O4 — CID 163952483

IUPAC4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(C3CCC4(C(=O)O)CCCC3CC4)nc2n(CCC)c1=O
InChIInChI=1S/C22H32N4O4/c1-3-12-25-18-16(19(27)26(13-4-2)21(25)30)23-17(24-18)15-8-11-22(20(28)29)9-5-6-14(15)7-10-22/h14-15H,3-13H2,1-2H3,(H,23,24)(H,28,29)
InChIKeySANOQHUFXGHUDI-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.23
Rot. Bonds6

About 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid

4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid (PubChem CID 163952483) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
PubChem CID163952483
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(C3CCC4(C(=O)O)CCCC3CC4)nc2n(CCC)c1=O
InChIInChI=1S/C22H32N4O4/c1-3-12-25-18-16(19(27)26(13-4-2)21(25)30)23-17(24-18)15-8-11-22(20(28)29)9-5-6-14(15)7-10-22/h14-15H,3-13H2,1-2H3,(H,23,24)(H,28,29)
InChIKeySANOQHUFXGHUDI-UHFFFAOYSA-N
XLogP3.23
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid with MolForge

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Related Compounds

8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
4-[3-[2-(4-hydroxyphenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767719
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
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
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173035

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid?
The IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid (CID 163952483) is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid.
What is the SMILES notation for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid?
The canonical SMILES for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid is CCCn1c(=O)c2[nH]c(C3CCC4(C(=O)O)CCCC3CC4)nc2n(CCC)c1=O.
What is the InChIKey of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid?
The InChIKey is SANOQHUFXGHUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-3-12-25-18-16(19(27)26(13-4-2)21(25)30)23-17(24-18)15-8-11-22(20(28)29)9-5-6-14(15)7-10-22/h14-15H,3-13H2,1-2H3,(H,23,24)(H,28,29).
What are the key properties of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid?
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid is sourced from PubChem (CID 163952483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).