tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C25H28Cl2N6O2 — CID 68582723

IUPACtert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc12
InChIInChI=1S/C25H28Cl2N6O2/c1-24(2,3)35-23(34)32-13-11-25(12-14-32)15-19(16-7-4-5-8-17(16)25)28-22-29-30-31-33(22)20-10-6-9-18(26)21(20)27/h4-10,19H,11-15H2,1-3H3,(H,28,29,31)
InChIKeyDQSTWSBOYDTTIO-UHFFFAOYSA-N
MW515.45 g/mol
LogP5.79
Rot. Bonds3

About tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 68582723) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID68582723
Molecular FormulaC25H28Cl2N6O2
Molecular Weight515.45 g/mol
Exact Mass514.17
IUPAC Nametert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc12
InChIInChI=1S/C25H28Cl2N6O2/c1-24(2,3)35-23(34)32-13-11-25(12-14-32)15-19(16-7-4-5-8-17(16)25)28-22-29-30-31-33(22)20-10-6-9-18(26)21(20)27/h4-10,19H,11-15H2,1-3H3,(H,28,29,31)
InChIKeyDQSTWSBOYDTTIO-UHFFFAOYSA-N
XLogP5.79
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 68582723) is tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc12.
What is the InChIKey of tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is DQSTWSBOYDTTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-24(2,3)35-23(34)32-13-11-25(12-14-32)15-19(16-7-4-5-8-17(16)25)28-22-29-30-31-33(22)20-10-6-9-18(26)21(20)27/h4-10,19H,11-15H2,1-3H3,(H,28,29,31).
What are the key properties of tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 515.45 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[1-(2,3-dichlorophenyl)tetrazol-5-yl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 68582723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).