tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

C22H32N4O3 — CID 126486097

IUPACtert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(cnn3C3CCCCO3)cc2N)CC1
InChIInChI=1S/C22H32N4O3/c1-22(2,3)29-21(27)25-9-7-15(8-10-25)17-13-19-16(12-18(17)23)14-24-26(19)20-6-4-5-11-28-20/h12-15,20H,4-11,23H2,1-3H3
InChIKeyGUPCQYKCCIFOLB-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (PubChem CID 126486097) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
PubChem CID126486097
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(cnn3C3CCCCO3)cc2N)CC1
InChIInChI=1S/C22H32N4O3/c1-22(2,3)29-21(27)25-9-7-15(8-10-25)17-13-19-16(12-18(17)23)14-24-26(19)20-6-4-5-11-28-20/h12-15,20H,4-11,23H2,1-3H3
InChIKeyGUPCQYKCCIFOLB-UHFFFAOYSA-N
XLogP4.43
TPSA82.61 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 ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 153284279
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-[5-methyl-1-(oxan-2-yl)-3-oxo-2H-indazol-6-yl]piperidine-1-carboxylate
CID 135262488
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
CID 87421836
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
5-bromo-1-(oxan-2-yl)indazole;ethane;2-methylpropan-2-ol
CID 143864203
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (CID 126486097) is tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(cnn3C3CCCCO3)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The InChIKey is GUPCQYKCCIFOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(2,3)29-21(27)25-9-7-15(8-10-25)17-13-19-16(12-18(17)23)14-24-26(19)20-6-4-5-11-28-20/h12-15,20H,4-11,23H2,1-3H3.
What are the key properties of tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126486097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).