tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate

C38H37BrN6O2 — CID 86695578

IUPACtert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2nc(-c3ccc4c(c3)c(Br)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n[nH]2)C1
InChIInChI=1S/C38H37BrN6O2/c1-37(2,3)47-36(46)44-23-13-14-27(25-44)35-40-34(41-42-35)26-21-22-32-31(24-26)33(39)43-45(32)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-22,24,27H,13-14,23,25H2,1-3H3,(H,40,41,42)/t27-/m1/s1
InChIKeyCOLXDYRHGUXUCR-HHHXNRCGSA-N
MW689.66 g/mol
LogP8.54
Rot. Bonds6

About tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (PubChem CID 86695578) has the molecular formula C38H37BrN6O2 and a molecular weight of 689.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
PubChem CID86695578
Molecular FormulaC38H37BrN6O2
Molecular Weight689.66 g/mol
Exact Mass688.22
IUPAC Nametert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2nc(-c3ccc4c(c3)c(Br)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n[nH]2)C1
InChIInChI=1S/C38H37BrN6O2/c1-37(2,3)47-36(46)44-23-13-14-27(25-44)35-40-34(41-42-35)26-21-22-32-31(24-26)33(39)43-45(32)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-22,24,27H,13-14,23,25H2,1-3H3,(H,40,41,42)/t27-/m1/s1
InChIKeyCOLXDYRHGUXUCR-HHHXNRCGSA-N
XLogP8.54
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.66
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (CID 86695578) is tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2nc(-c3ccc4c(c3)c(Br)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n[nH]2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The InChIKey is COLXDYRHGUXUCR-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H37BrN6O2/c1-37(2,3)47-36(46)44-23-13-14-27(25-44)35-40-34(41-42-35)26-21-22-32-31(24-26)33(39)43-45(32)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-22,24,27H,13-14,23,25H2,1-3H3,(H,40,41,42)/t27-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate has a molecular weight of 689.66 g/mol, XLogP of 8.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86695578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).