tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate

C23H32BrN3O4 — CID 137459581

IUPACtert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(Oc2cc(Br)cc3c2cnn3C2CCCCO2)CC1
InChIInChI=1S/C23H32BrN3O4/c1-22(2,3)31-21(28)26-10-8-23(4,9-11-26)30-19-14-16(24)13-18-17(19)15-25-27(18)20-7-5-6-12-29-20/h13-15,20H,5-12H2,1-4H3
InChIKeyQEFFGIPGXRGPFT-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.67
Rot. Bonds3

About tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate

tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate (PubChem CID 137459581) has the molecular formula C23H32BrN3O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate
PubChem CID137459581
Molecular FormulaC23H32BrN3O4
Molecular Weight494.43 g/mol
Exact Mass493.16
IUPAC Nametert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(Oc2cc(Br)cc3c2cnn3C2CCCCO2)CC1
InChIInChI=1S/C23H32BrN3O4/c1-22(2,3)31-21(28)26-10-8-23(4,9-11-26)30-19-14-16(24)13-18-17(19)15-25-27(18)20-7-5-6-12-29-20/h13-15,20H,5-12H2,1-4H3
InChIKeyQEFFGIPGXRGPFT-UHFFFAOYSA-N
XLogP5.67
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate (CID 137459581) is tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(Oc2cc(Br)cc3c2cnn3C2CCCCO2)CC1.
What is the InChIKey of tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate?
The InChIKey is QEFFGIPGXRGPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O4/c1-22(2,3)31-21(28)26-10-8-23(4,9-11-26)30-19-14-16(24)13-18-17(19)15-25-27(18)20-7-5-6-12-29-20/h13-15,20H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 137459581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).