3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione

C23H37N5O3 — CID 55654692

IUPAC3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCCC(CC)C1)n2CC(C)C
InChIInChI=1S/C23H37N5O3/c1-5-7-13-27-21-20(22(30)25-23(27)31)28(14-16(3)4)18(24-21)10-11-19(29)26-12-8-9-17(6-2)15-26/h16-17H,5-15H2,1-4H3,(H,25,30,31)
InChIKeyGTTVPVURMUILHZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.92
Rot. Bonds9

About 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione

3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 55654692) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
PubChem CID55654692
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCCC(CC)C1)n2CC(C)C
InChIInChI=1S/C23H37N5O3/c1-5-7-13-27-21-20(22(30)25-23(27)31)28(14-16(3)4)18(24-21)10-11-19(29)26-12-8-9-17(6-2)15-26/h16-17H,5-15H2,1-4H3,(H,25,30,31)
InChIKeyGTTVPVURMUILHZ-UHFFFAOYSA-N
XLogP2.92
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione (CID 55654692) is 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCCC(CC)C1)n2CC(C)C.
What is the InChIKey of 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is GTTVPVURMUILHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-5-7-13-27-21-20(22(30)25-23(27)31)28(14-16(3)4)18(24-21)10-11-19(29)26-12-8-9-17(6-2)15-26/h16-17H,5-15H2,1-4H3,(H,25,30,31).
What are the key properties of 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione?
3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 431.58 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 55654692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).