tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H29N5O3 — CID 153308152

IUPACtert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nn(C)c2cc(-c3nc(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)no3)ccc12
InChIInChI=1S/C23H29N5O3/c1-13-18-9-6-14(12-19(18)27(5)25-13)21-24-20(26-31-21)15-10-16-7-8-17(11-15)28(16)22(29)30-23(2,3)4/h6,9,12,15-17H,7-8,10-11H2,1-5H3/t15?,16-,17+
InChIKeyMESHPLCFXLZUSF-ALOPSCKCSA-N
MW423.52 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 153308152) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID153308152
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nametert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nn(C)c2cc(-c3nc(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)no3)ccc12
InChIInChI=1S/C23H29N5O3/c1-13-18-9-6-14(12-19(18)27(5)25-13)21-24-20(26-31-21)15-10-16-7-8-17(11-15)28(16)22(29)30-23(2,3)4/h6,9,12,15-17H,7-8,10-11H2,1-5H3/t15?,16-,17+
InChIKeyMESHPLCFXLZUSF-ALOPSCKCSA-N
XLogP4.58
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 153308152) is tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nn(C)c2cc(-c3nc(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)no3)ccc12.
What is the InChIKey of tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MESHPLCFXLZUSF-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-13-18-9-6-14(12-19(18)27(5)25-13)21-24-20(26-31-21)15-10-16-7-8-17(11-15)28(16)22(29)30-23(2,3)4/h6,9,12,15-17H,7-8,10-11H2,1-5H3/t15?,16-,17+.
What are the key properties of tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[5-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 153308152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).