tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C21H26BrN5O2 — CID 155623276

IUPACtert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(Br)nn1)CC2
InChIInChI=1S/C21H26BrN5O2/c1-20(2,3)29-19(28)24-17-15-7-5-4-6-14(15)12-21(17)8-10-27(11-9-21)18-23-13-16(22)25-26-18/h4-7,13,17H,8-12H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyIADBEPNRSDVWJY-QGZVFWFLSA-N
MW460.38 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155623276) has the molecular formula C21H26BrN5O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155623276
Molecular FormulaC21H26BrN5O2
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Nametert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(Br)nn1)CC2
InChIInChI=1S/C21H26BrN5O2/c1-20(2,3)29-19(28)24-17-15-7-5-4-6-14(15)12-21(17)8-10-27(11-9-21)18-23-13-16(22)25-26-18/h4-7,13,17H,8-12H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyIADBEPNRSDVWJY-QGZVFWFLSA-N
XLogP4.04
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate
CID 155623278
methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 149011664
5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylic acid
CID 175463003
methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 155774173
tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155774245
tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 149051861
methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate
CID 155774243
tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane
CID 159669453
tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155774127
tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane
CID 158735979
(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride
CID 167562887
sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate
CID 159788522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155623276) is tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(Br)nn1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is IADBEPNRSDVWJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26BrN5O2/c1-20(2,3)29-19(28)24-17-15-7-5-4-6-14(15)12-21(17)8-10-27(11-9-21)18-23-13-16(22)25-26-18/h4-7,13,17H,8-12H2,1-3H3,(H,24,28)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 460.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155623276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).