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

C43H41N7O2 — CID 86695579

IUPACtert-butyl (3R)-3-[3-(3-pyridin-4-yl-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(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n[nH]2)C1
InChIInChI=1S/C43H41N7O2/c1-42(2,3)52-41(51)49-27-13-14-32(29-49)40-45-39(46-47-40)31-21-22-37-36(28-31)38(30-23-25-44-26-24-30)48-50(37)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-26,28,32H,13-14,27,29H2,1-3H3,(H,45,46,47)/t32-/m1/s1
InChIKeyHSDQHELLFDGKNJ-JGCGQSQUSA-N
MW687.85 g/mol
LogP8.84
Rot. Bonds7

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

tert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (PubChem CID 86695579) has the molecular formula C43H41N7O2 and a molecular weight of 687.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
PubChem CID86695579
Molecular FormulaC43H41N7O2
Molecular Weight687.85 g/mol
Exact Mass687.33
IUPAC Nametert-butyl (3R)-3-[3-(3-pyridin-4-yl-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(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n[nH]2)C1
InChIInChI=1S/C43H41N7O2/c1-42(2,3)52-41(51)49-27-13-14-32(29-49)40-45-39(46-47-40)31-21-22-37-36(28-31)38(30-23-25-44-26-24-30)48-50(37)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-26,28,32H,13-14,27,29H2,1-3H3,(H,45,46,47)/t32-/m1/s1
InChIKeyHSDQHELLFDGKNJ-JGCGQSQUSA-N
XLogP8.84
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (CID 86695579) is tert-butyl (3R)-3-[3-(3-pyridin-4-yl-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-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(3-pyridin-4-yl-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(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n[nH]2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HSDQHELLFDGKNJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C43H41N7O2/c1-42(2,3)52-41(51)49-27-13-14-32(29-49)40-45-39(46-47-40)31-21-22-37-36(28-31)38(30-23-25-44-26-24-30)48-50(37)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-26,28,32H,13-14,27,29H2,1-3H3,(H,45,46,47)/t32-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate has a molecular weight of 687.85 g/mol, XLogP of 8.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86695579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).