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

C22H35N5O5 — CID 170151860

IUPACmethyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCCN2CCC(C(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C22H35N5O5/c1-3-4-15-32-21-24-18-17(19(28)25-21)23-22(30)27(18)12-8-6-5-7-11-26-13-9-16(10-14-26)20(29)31-2/h16H,3-15H2,1-2H3,(H,23,30)(H,24,25,28)
InChIKeyOKDAXWGLPHYWSK-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.04
Rot. Bonds12

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

methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate (PubChem CID 170151860) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate
PubChem CID170151860
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Namemethyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCCN2CCC(C(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C22H35N5O5/c1-3-4-15-32-21-24-18-17(19(28)25-21)23-22(30)27(18)12-8-6-5-7-11-26-13-9-16(10-14-26)20(29)31-2/h16H,3-15H2,1-2H3,(H,23,30)(H,24,25,28)
InChIKeyOKDAXWGLPHYWSK-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate (CID 170151860) is methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate is CCCCOc1nc2c([nH]c(=O)n2CCCCCCN2CCC(C(=O)OC)CC2)c(=O)[nH]1.
What is the InChIKey of methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate?
The InChIKey is OKDAXWGLPHYWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-3-4-15-32-21-24-18-17(19(28)25-21)23-22(30)27(18)12-8-6-5-7-11-26-13-9-16(10-14-26)20(29)31-2/h16H,3-15H2,1-2H3,(H,23,30)(H,24,25,28).
What are the key properties of methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate?
methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate 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 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate is sourced from PubChem (CID 170151860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).