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Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H28ClN3O4 — CID 154696835

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2(O)c1cc(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C22H28ClN3O4/c1-21(2,3)30-20(27)25-11-16-17(12-25)22(16,28)15-8-13(23)9-18-14(15)10-24-26(18)19-6-4-5-7-29-19/h8-10,16-17,19,28H,4-7,11-12H2,1-3H3
InChIKeyXFIPBLDFZYRZAG-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.07
Rot. Bonds2

About Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate

Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 154696835) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound NameTert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID154696835
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2(O)c1cc(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C22H28ClN3O4/c1-21(2,3)30-20(27)25-11-16-17(12-25)22(16,28)15-8-13(23)9-18-14(15)10-24-26(18)19-6-4-5-7-29-19/h8-10,16-17,19,28H,4-7,11-12H2,1-3H3
InChIKeyXFIPBLDFZYRZAG-UHFFFAOYSA-N
XLogP4.07
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 154696835) is tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2(O)c1cc(Cl)cc2c1cnn2C1CCCCO1.
What is the InChIKey of Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is XFIPBLDFZYRZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-21(2,3)30-20(27)25-11-16-17(12-25)22(16,28)15-8-13(23)9-18-14(15)10-24-26(18)19-6-4-5-7-29-19/h8-10,16-17,19,28H,4-7,11-12H2,1-3H3.
What are the key properties of Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 154696835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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