methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate

C20H31N5O5 — CID 170151840

IUPACmethyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCN2CCC(CC(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-3-4-12-30-19-22-17-16(18(27)23-19)21-20(28)25(17)9-5-8-24-10-6-14(7-11-24)13-15(26)29-2/h14H,3-13H2,1-2H3,(H,21,28)(H,22,23,27)
InChIKeyIJEOTKJMGMSXMP-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.26
Rot. Bonds10

About methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate

methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate (PubChem CID 170151840) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate
PubChem CID170151840
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Namemethyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCN2CCC(CC(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-3-4-12-30-19-22-17-16(18(27)23-19)21-20(28)25(17)9-5-8-24-10-6-14(7-11-24)13-15(26)29-2/h14H,3-13H2,1-2H3,(H,21,28)(H,22,23,27)
InChIKeyIJEOTKJMGMSXMP-UHFFFAOYSA-N
XLogP1.26
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate (CID 170151840) is methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate is CCCCOc1nc2c([nH]c(=O)n2CCCN2CCC(CC(=O)OC)CC2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate?
The InChIKey is IJEOTKJMGMSXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-3-4-12-30-19-22-17-16(18(27)23-19)21-20(28)25(17)9-5-8-24-10-6-14(7-11-24)13-15(26)29-2/h14H,3-13H2,1-2H3,(H,21,28)(H,22,23,27).
What are the key properties of methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate has a molecular weight of 421.50 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate is sourced from PubChem (CID 170151840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).