methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate

C22H35N5O5 — CID 170151858

IUPACmethyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCN2CCCC(CC(=O)OC)C2)c(=O)[nH]1
InChIInChI=1S/C22H35N5O5/c1-3-4-13-32-21-24-19-18(20(29)25-21)23-22(30)27(19)12-7-5-6-10-26-11-8-9-16(15-26)14-17(28)31-2/h16H,3-15H2,1-2H3,(H,23,30)(H,24,25,29)
InChIKeyUAKLOMAHMMYHRL-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.04
Rot. Bonds12

About methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate

methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate (PubChem CID 170151858) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate
PubChem CID170151858
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Namemethyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCN2CCCC(CC(=O)OC)C2)c(=O)[nH]1
InChIInChI=1S/C22H35N5O5/c1-3-4-13-32-21-24-19-18(20(29)25-21)23-22(30)27(19)12-7-5-6-10-26-11-8-9-16(15-26)14-17(28)31-2/h16H,3-15H2,1-2H3,(H,23,30)(H,24,25,29)
InChIKeyUAKLOMAHMMYHRL-UHFFFAOYSA-N
XLogP2.04
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.04
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-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-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-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate (CID 170151858) is methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate is CCCCOc1nc2c([nH]c(=O)n2CCCCCN2CCCC(CC(=O)OC)C2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate?
The InChIKey is UAKLOMAHMMYHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-3-4-13-32-21-24-19-18(20(29)25-21)23-22(30)27(19)12-7-5-6-10-26-11-8-9-16(15-26)14-17(28)31-2/h16H,3-15H2,1-2H3,(H,23,30)(H,24,25,29).
What are the key properties of methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate?
methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate has a molecular weight of 449.55 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate is sourced from PubChem (CID 170151858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).