3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione

C19H31N5O3 — CID 86845522

IUPAC3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(OCC)C1)n2CC
InChIInChI=1S/C19H31N5O3/c1-4-7-11-24-17-16(18(25)21-19(24)26)23(5-2)15(20-17)13-22-10-8-9-14(12-22)27-6-3/h14H,4-13H2,1-3H3,(H,21,25,26)
InChIKeySGYMXHGPDPYLBL-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.71
Rot. Bonds8

About 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione

3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione (PubChem CID 86845522) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
PubChem CID86845522
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(OCC)C1)n2CC
InChIInChI=1S/C19H31N5O3/c1-4-7-11-24-17-16(18(25)21-19(24)26)23(5-2)15(20-17)13-22-10-8-9-14(12-22)27-6-3/h14H,4-13H2,1-3H3,(H,21,25,26)
InChIKeySGYMXHGPDPYLBL-UHFFFAOYSA-N
XLogP1.71
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
CID 48937739
3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 86959392
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 31444408
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 167807424
2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112812839
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 55654692

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione (CID 86845522) is 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(OCC)C1)n2CC.
What is the InChIKey of 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione?
The InChIKey is SGYMXHGPDPYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-4-7-11-24-17-16(18(25)21-19(24)26)23(5-2)15(20-17)13-22-10-8-9-14(12-22)27-6-3/h14H,4-13H2,1-3H3,(H,21,25,26).
What are the key properties of 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione?
3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione has a molecular weight of 377.49 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 86845522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).