tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate

C26H39BrN4O3Si — CID 58078738

IUPACtert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1cc(Br)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C26H39BrN4O3Si/c1-18-8-10-29(25(32)34-26(2,3)4)16-22(18)31-15-21(27)20-14-28-24-19(23(20)31)9-11-30(24)17-33-12-13-35(5,6)7/h9,11,14-15,18,22H,8,10,12-13,16-17H2,1-7H3/t18-,22+/m1/s1
InChIKeyXMLKNDWZKWYJJJ-GCJKJVERSA-N
MW563.61 g/mol
LogP6.88
Rot. Bonds6

About tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 58078738) has the molecular formula C26H39BrN4O3Si and a molecular weight of 563.61 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate
PubChem CID58078738
Molecular FormulaC26H39BrN4O3Si
Molecular Weight563.61 g/mol
Exact Mass562.20
IUPAC Nametert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1cc(Br)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C26H39BrN4O3Si/c1-18-8-10-29(25(32)34-26(2,3)4)16-22(18)31-15-21(27)20-14-28-24-19(23(20)31)9-11-30(24)17-33-12-13-35(5,6)7/h9,11,14-15,18,22H,8,10,12-13,16-17H2,1-7H3/t18-,22+/m1/s1
InChIKeyXMLKNDWZKWYJJJ-GCJKJVERSA-N
XLogP6.88
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate (CID 58078738) is tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1cc(Br)c2cnc3c(ccn3COCC[Si](C)(C)C)c21.
What is the InChIKey of tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is XMLKNDWZKWYJJJ-GCJKJVERSA-N. The full InChI is InChI=1S/C26H39BrN4O3Si/c1-18-8-10-29(25(32)34-26(2,3)4)16-22(18)31-15-21(27)20-14-28-24-19(23(20)31)9-11-30(24)17-33-12-13-35(5,6)7/h9,11,14-15,18,22H,8,10,12-13,16-17H2,1-7H3/t18-,22+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 563.61 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[5-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58078738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).