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

C18H27N5O5 — CID 170151867

IUPACmethyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCN2CCCC(C(=O)OC)C2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O5/c1-3-4-10-28-17-20-14-13(15(24)21-17)19-18(26)23(14)9-8-22-7-5-6-12(11-22)16(25)27-2/h12H,3-11H2,1-2H3,(H,19,26)(H,20,21,24)
InChIKeySGZNXCOVNROJLC-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.48
Rot. Bonds8

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

methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate (PubChem CID 170151867) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate
PubChem CID170151867
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-3-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCN2CCCC(C(=O)OC)C2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O5/c1-3-4-10-28-17-20-14-13(15(24)21-17)19-18(26)23(14)9-8-22-7-5-6-12(11-22)16(25)27-2/h12H,3-11H2,1-2H3,(H,19,26)(H,20,21,24)
InChIKeySGZNXCOVNROJLC-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
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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Related Compounds

1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid
CID 170151839
2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid
CID 170151879
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
CID 163581658
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
methyl (3S)-1-(2-ethoxyethyl)piperidine-3-carboxylate
CID 79038653
methyl 1-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-3-carboxylate
CID 103014006
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid
CID 169281146

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate (CID 170151867) is methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate is CCCCOc1nc2c([nH]c(=O)n2CCN2CCCC(C(=O)OC)C2)c(=O)[nH]1.
What is the InChIKey of methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate?
The InChIKey is SGZNXCOVNROJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-3-4-10-28-17-20-14-13(15(24)21-17)19-18(26)23(14)9-8-22-7-5-6-12(11-22)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-3-carboxylate?
methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 0.48, 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-3-carboxylate is sourced from PubChem (CID 170151867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).