methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate

C18H24N4O2 — CID 66898834

IUPACmethyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
SMILESCOC(=O)c1cccc2n[nH]c(CCNC3CN4CCC3CC4)c12
InChIInChI=1S/C18H24N4O2/c1-24-18(23)13-3-2-4-14-17(13)15(21-20-14)5-8-19-16-11-22-9-6-12(16)7-10-22/h2-4,12,16,19H,5-11H2,1H3,(H,20,21)
InChIKeyKGSWXYOJAMGTFX-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.58
Rot. Bonds5

About methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate

methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate (PubChem CID 66898834) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
PubChem CID66898834
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Namemethyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
SMILESCOC(=O)c1cccc2n[nH]c(CCNC3CN4CCC3CC4)c12
InChIInChI=1S/C18H24N4O2/c1-24-18(23)13-3-2-4-14-17(13)15(21-20-14)5-8-19-16-11-22-9-6-12(16)7-10-22/h2-4,12,16,19H,5-11H2,1H3,(H,20,21)
InChIKeyKGSWXYOJAMGTFX-UHFFFAOYSA-N
XLogP1.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
The IUPAC name of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate (CID 66898834) is methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
The canonical SMILES for methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate is COC(=O)c1cccc2n[nH]c(CCNC3CN4CCC3CC4)c12.
What is the InChIKey of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
The InChIKey is KGSWXYOJAMGTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-24-18(23)13-3-2-4-14-17(13)15(21-20-14)5-8-19-16-11-22-9-6-12(16)7-10-22/h2-4,12,16,19H,5-11H2,1H3,(H,20,21).
What are the key properties of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate is sourced from PubChem (CID 66898834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).