tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate

C22H32N4O3 — CID 59799788

IUPACtert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc3c(cnn3C(=O)C(C)(C)C)c2)C1
InChIInChI=1S/C22H32N4O3/c1-21(2,3)19(27)26-18-10-9-16(12-15(18)13-23-26)24-17-8-7-11-25(14-17)20(28)29-22(4,5)6/h9-10,12-13,17,24H,7-8,11,14H2,1-6H3
InChIKeyQZYMUVXXWJRFPK-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate (PubChem CID 59799788) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate
PubChem CID59799788
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc3c(cnn3C(=O)C(C)(C)C)c2)C1
InChIInChI=1S/C22H32N4O3/c1-21(2,3)19(27)26-18-10-9-16(12-15(18)13-23-26)24-17-8-7-11-25(14-17)20(28)29-22(4,5)6/h9-10,12-13,17,24H,7-8,11,14H2,1-6H3
InChIKeyQZYMUVXXWJRFPK-UHFFFAOYSA-N
XLogP4.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate (CID 59799788) is tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccc3c(cnn3C(=O)C(C)(C)C)c2)C1.
What is the InChIKey of tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is QZYMUVXXWJRFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-21(2,3)19(27)26-18-10-9-16(12-15(18)13-23-26)24-17-8-7-11-25(14-17)20(28)29-22(4,5)6/h9-10,12-13,17,24H,7-8,11,14H2,1-6H3.
What are the key properties of tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(2,2-dimethylpropanoyl)indazol-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59799788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).