methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate

C20H31N5O5 — CID 170151852

IUPACmethyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCCC(C(=O)OC)C2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-3-4-12-30-19-22-16-15(17(26)23-19)21-20(28)25(16)11-6-5-9-24-10-7-8-14(13-24)18(27)29-2/h14H,3-13H2,1-2H3,(H,21,28)(H,22,23,26)
InChIKeyLMQAGZRQIYYJMU-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.26
Rot. Bonds10

About methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate

methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate (PubChem CID 170151852) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate
PubChem CID170151852
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Namemethyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCCC(C(=O)OC)C2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-3-4-12-30-19-22-16-15(17(26)23-19)21-20(28)25(16)11-6-5-9-24-10-7-8-14(13-24)18(27)29-2/h14H,3-13H2,1-2H3,(H,21,28)(H,22,23,26)
InChIKeyLMQAGZRQIYYJMU-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 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate (CID 170151852) is methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate is CCCCOc1nc2c([nH]c(=O)n2CCCCN2CCCC(C(=O)OC)C2)c(=O)[nH]1.
What is the InChIKey of methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate?
The InChIKey is LMQAGZRQIYYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-3-4-12-30-19-22-16-15(17(26)23-19)21-20(28)25(16)11-6-5-9-24-10-7-8-14(13-24)18(27)29-2/h14H,3-13H2,1-2H3,(H,21,28)(H,22,23,26).
What are the key properties of methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate?
methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate 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 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate is sourced from PubChem (CID 170151852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).