methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate

C22H28N6O3 — CID 123334806

IUPACmethyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCc1nn(-c2noc(C3CN(C4CCN(C(=O)OC)CC4)C3)n2)c2cc(C)ccc12
InChIInChI=1S/C22H28N6O3/c1-4-18-17-6-5-14(2)11-19(17)28(24-18)21-23-20(31-25-21)15-12-27(13-15)16-7-9-26(10-8-16)22(29)30-3/h5-6,11,15-16H,4,7-10,12-13H2,1-3H3
InChIKeyBGSOXZODAPWGNF-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.91
Rot. Bonds4

About methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate

methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 123334806) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID123334806
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Namemethyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCc1nn(-c2noc(C3CN(C4CCN(C(=O)OC)CC4)C3)n2)c2cc(C)ccc12
InChIInChI=1S/C22H28N6O3/c1-4-18-17-6-5-14(2)11-19(17)28(24-18)21-23-20(31-25-21)15-12-27(13-15)16-7-9-26(10-8-16)22(29)30-3/h5-6,11,15-16H,4,7-10,12-13H2,1-3H3
InChIKeyBGSOXZODAPWGNF-UHFFFAOYSA-N
XLogP2.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 123334806) is methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate is CCc1nn(-c2noc(C3CN(C4CCN(C(=O)OC)CC4)C3)n2)c2cc(C)ccc12.
What is the InChIKey of methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is BGSOXZODAPWGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-4-18-17-6-5-14(2)11-19(17)28(24-18)21-23-20(31-25-21)15-12-27(13-15)16-7-9-26(10-8-16)22(29)30-3/h5-6,11,15-16H,4,7-10,12-13H2,1-3H3.
What are the key properties of methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate?
methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 424.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(3-ethyl-6-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123334806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).