tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate

C17H24N6O5 — CID 142690137

IUPACtert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
SMILESCOC12N=CN(C3CCN(C(=O)OC(C)(C)C)CC3)C1N(C#N)C(=O)NC2=O
InChIInChI=1S/C17H24N6O5/c1-16(2,3)28-15(26)21-7-5-11(6-8-21)23-10-19-17(27-4)12(24)20-14(25)22(9-18)13(17)23/h10-11,13H,5-8H2,1-4H3,(H,20,24,25)
InChIKeyYJUGXTODFMOUSR-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.43
Rot. Bonds2

About tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate

tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate (PubChem CID 142690137) has the molecular formula C17H24N6O5 and a molecular weight of 392.42 g/mol. Its IUPAC name is tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
PubChem CID142690137
Molecular FormulaC17H24N6O5
Molecular Weight392.42 g/mol
Exact Mass392.18
IUPAC Nametert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
SMILESCOC12N=CN(C3CCN(C(=O)OC(C)(C)C)CC3)C1N(C#N)C(=O)NC2=O
InChIInChI=1S/C17H24N6O5/c1-16(2,3)28-15(26)21-7-5-11(6-8-21)23-10-19-17(27-4)12(24)20-14(25)22(9-18)13(17)23/h10-11,13H,5-8H2,1-4H3,(H,20,24,25)
InChIKeyYJUGXTODFMOUSR-UHFFFAOYSA-N
XLogP0.43
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
CID 142690144
tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
CID 142690156
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate (CID 142690137) is tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate is COC12N=CN(C3CCN(C(=O)OC(C)(C)C)CC3)C1N(C#N)C(=O)NC2=O.
What is the InChIKey of tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
The InChIKey is YJUGXTODFMOUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O5/c1-16(2,3)28-15(26)21-7-5-11(6-8-21)23-10-19-17(27-4)12(24)20-14(25)22(9-18)13(17)23/h10-11,13H,5-8H2,1-4H3,(H,20,24,25).
What are the key properties of tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 142690137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).