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

C21H36N6O4 — CID 154555448

IUPACmethyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
SMILESCCCCOC1=Nc2c([nH]c(=O)n2CCCCN2CCC(C(=O)OC)CC2)C(N)N1C
InChIInChI=1S/C21H36N6O4/c1-4-5-14-31-21-24-18-16(17(22)25(21)2)23-20(29)27(18)11-7-6-10-26-12-8-15(9-13-26)19(28)30-3/h15,17H,4-14,22H2,1-3H3,(H,23,29)
InChIKeyPZVVLNOQNNPJJZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.55
Rot. Bonds9

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

methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate (PubChem CID 154555448) has the molecular formula C21H36N6O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
PubChem CID154555448
Molecular FormulaC21H36N6O4
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Namemethyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
SMILESCCCCOC1=Nc2c([nH]c(=O)n2CCCCN2CCC(C(=O)OC)CC2)C(N)N1C
InChIInChI=1S/C21H36N6O4/c1-4-5-14-31-21-24-18-16(17(22)25(21)2)23-20(29)27(18)11-7-6-10-26-12-8-15(9-13-26)19(28)30-3/h15,17H,4-14,22H2,1-3H3,(H,23,29)
InChIKeyPZVVLNOQNNPJJZ-UHFFFAOYSA-N
XLogP1.55
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[(Z,3E)-3-amino-3-(butoxymethylimino)-2-(methylamino)-1-(methylideneamino)prop-1-enyl]-formylamino]ethyl]piperidine-4-carboxylate
CID 143428510
methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate
CID 143428525
Methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
CID 170151837
1-[5-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid
CID 170151839
1-[2-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid
CID 170151842
1-[3-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid
CID 170151843
1-[4-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid
CID 170151844
Methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate
CID 170151858
Methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate
CID 170151860
1-[6-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid
CID 170151883
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391534
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391542

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate (CID 154555448) is methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate is CCCCOC1=Nc2c([nH]c(=O)n2CCCCN2CCC(C(=O)OC)CC2)C(N)N1C.
What is the InChIKey of methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate?
The InChIKey is PZVVLNOQNNPJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O4/c1-4-5-14-31-21-24-18-16(17(22)25(21)2)23-20(29)27(18)11-7-6-10-26-12-8-15(9-13-26)19(28)30-3/h15,17H,4-14,22H2,1-3H3,(H,23,29).
What are the key properties of methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate?
methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate is sourced from PubChem (CID 154555448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).