methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate

C21H33N5O5 — CID 170151841

IUPACmethyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(CC(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C21H33N5O5/c1-3-4-13-31-20-23-18-17(19(28)24-20)22-21(29)26(18)10-6-5-9-25-11-7-15(8-12-25)14-16(27)30-2/h15H,3-14H2,1-2H3,(H,22,29)(H,23,24,28)
InChIKeyWQBOYXXMXMTKDB-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.65
Rot. Bonds11

About methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate

methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate (PubChem CID 170151841) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate
PubChem CID170151841
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Namemethyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(CC(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C21H33N5O5/c1-3-4-13-31-20-23-18-17(19(28)24-20)22-21(29)26(18)10-6-5-9-25-11-7-15(8-12-25)14-16(27)30-2/h15H,3-14H2,1-2H3,(H,22,29)(H,23,24,28)
InChIKeyWQBOYXXMXMTKDB-UHFFFAOYSA-N
XLogP1.65
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate (CID 170151841) is methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate is CCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(CC(=O)OC)CC2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate?
The InChIKey is WQBOYXXMXMTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5/c1-3-4-13-31-20-23-18-17(19(28)24-20)22-21(29)26(18)10-6-5-9-25-11-7-15(8-12-25)14-16(27)30-2/h15H,3-14H2,1-2H3,(H,22,29)(H,23,24,28).
What are the key properties of methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate?
methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate has a molecular weight of 435.53 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate is sourced from PubChem (CID 170151841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).