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

C18H27N5O5 — CID 170151850

IUPACmethyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCN2CCCCC2C(=O)OC)c(=O)[nH]1
InChIInChI=1S/C18H27N5O5/c1-3-4-11-28-17-20-14-13(15(24)21-17)19-18(26)23(14)10-9-22-8-6-5-7-12(22)16(25)27-2/h12H,3-11H2,1-2H3,(H,19,26)(H,20,21,24)
InChIKeyJLYZDIVVMDEVED-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.62
Rot. Bonds8

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

methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate (PubChem CID 170151850) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate
PubChem CID170151850
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Namemethyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCN2CCCCC2C(=O)OC)c(=O)[nH]1
InChIInChI=1S/C18H27N5O5/c1-3-4-11-28-17-20-14-13(15(24)21-17)19-18(26)23(14)10-9-22-8-6-5-7-12(22)16(25)27-2/h12H,3-11H2,1-2H3,(H,19,26)(H,20,21,24)
InChIKeyJLYZDIVVMDEVED-UHFFFAOYSA-N
XLogP0.62
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.62
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-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate (CID 170151850) is methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate is CCCCOc1nc2c([nH]c(=O)n2CCN2CCCCC2C(=O)OC)c(=O)[nH]1.
What is the InChIKey of methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate?
The InChIKey is JLYZDIVVMDEVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-3-4-11-28-17-20-14-13(15(24)21-17)19-18(26)23(14)10-9-22-8-6-5-7-12(22)16(25)27-2/h12H,3-11H2,1-2H3,(H,19,26)(H,20,21,24).
What are the key properties of methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate?
methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-2-carboxylate is sourced from PubChem (CID 170151850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).