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

C16H24BrN5O5 — CID 142690156

IUPACtert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
SMILESCOC12N=CN(C3CCN(C(=O)OC(C)(C)C)CC3)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C16H24BrN5O5/c1-15(2,3)27-14(25)20-7-5-10(6-8-20)21-9-18-16(26-4)11(23)19-13(24)22(17)12(16)21/h9-10,12H,5-8H2,1-4H3,(H,19,23,24)
InChIKeyODTDOTWWMPBLSE-UHFFFAOYSA-N
MW446.30 g/mol
LogP1.26
Rot. Bonds2

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

tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate (PubChem CID 142690156) has the molecular formula C16H24BrN5O5 and a molecular weight of 446.30 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
PubChem CID142690156
Molecular FormulaC16H24BrN5O5
Molecular Weight446.30 g/mol
Exact Mass445.10
IUPAC Nametert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
SMILESCOC12N=CN(C3CCN(C(=O)OC(C)(C)C)CC3)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C16H24BrN5O5/c1-15(2,3)27-14(25)20-7-5-10(6-8-20)21-9-18-16(26-4)11(23)19-13(24)22(17)12(16)21/h9-10,12H,5-8H2,1-4H3,(H,19,23,24)
InChIKeyODTDOTWWMPBLSE-UHFFFAOYSA-N
XLogP1.26
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione
CID 142690175
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
CID 142690137
3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
CID 142690144
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-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate (CID 142690156) is tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate is COC12N=CN(C3CCN(C(=O)OC(C)(C)C)CC3)C1N(Br)C(=O)NC2=O.
What is the InChIKey of tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
The InChIKey is ODTDOTWWMPBLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O5/c1-15(2,3)27-14(25)20-7-5-10(6-8-20)21-9-18-16(26-4)11(23)19-13(24)22(17)12(16)21/h9-10,12H,5-8H2,1-4H3,(H,19,23,24).
What are the key properties of tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate has a molecular weight of 446.30 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 142690156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).