tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate

C37H37BrN4O3 — CID 67996854

IUPACtert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc3c(c2)c(Br)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H37BrN4O3/c1-36(2,3)45-35(44)41-23-13-20-30(25-41)39-34(43)26-21-22-32-31(24-26)33(38)40-42(32)37(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,21-22,24,30H,13,20,23,25H2,1-3H3,(H,39,43)
InChIKeySSBVEAFNULHXDS-UHFFFAOYSA-N
MW665.63 g/mol
LogP7.77
Rot. Bonds6

About tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 67996854) has the molecular formula C37H37BrN4O3 and a molecular weight of 665.63 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
PubChem CID67996854
Molecular FormulaC37H37BrN4O3
Molecular Weight665.63 g/mol
Exact Mass664.20
IUPAC Nametert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc3c(c2)c(Br)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H37BrN4O3/c1-36(2,3)45-35(44)41-23-13-20-30(25-41)39-34(43)26-21-22-32-31(24-26)33(38)40-42(32)37(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,21-22,24,30H,13,20,23,25H2,1-3H3,(H,39,43)
InChIKeySSBVEAFNULHXDS-UHFFFAOYSA-N
XLogP7.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 67996835
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 176791007
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 169208507
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-[[4-(2-oxo-1H-pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 69132512
tert-butyl (3S)-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 168974665
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate (CID 67996854) is tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc3c(c2)c(Br)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is SSBVEAFNULHXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BrN4O3/c1-36(2,3)45-35(44)41-23-13-20-30(25-41)39-34(43)26-21-22-32-31(24-26)33(38)40-42(32)37(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,21-22,24,30H,13,20,23,25H2,1-3H3,(H,39,43).
What are the key properties of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 665.63 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 67996854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).