[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate

C18H22N2O3 — CID 154683928

IUPAC[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate
SMILESCC(=O)OCC12CCC(c3ccc4c(cnn4C)c3)(CC1)OC2
InChIInChI=1S/C18H22N2O3/c1-13(21)22-11-17-5-7-18(8-6-17,23-12-17)15-3-4-16-14(9-15)10-19-20(16)2/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyKUCROTOQEMKTLZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.92
Rot. Bonds3

About [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate

[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate (PubChem CID 154683928) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate
PubChem CID154683928
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate
SMILESCC(=O)OCC12CCC(c3ccc4c(cnn4C)c3)(CC1)OC2
InChIInChI=1S/C18H22N2O3/c1-13(21)22-11-17-5-7-18(8-6-17,23-12-17)15-3-4-16-14(9-15)10-19-20(16)2/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyKUCROTOQEMKTLZ-UHFFFAOYSA-N
XLogP2.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate
CID 154684024
methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate
CID 154684142
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
1-(6-fluoro-1-methylindazol-5-yl)ethanone
CID 83877961
2-(1-methylindazol-5-yl)oxyacetic acid
CID 84673968
[4-[1-(hydroxymethyl)cyclopropanecarbonyl]piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 155267798
2,2-dimethyl-5-(1-methylindazole-5-carbonyl)-1,3-dioxane-4,6-dione
CID 70925435
2-(5-fluoroindazol-1-yl)ethyl acetate
CID 151811736
N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide
CID 176702217
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508
N-(1-hydroxypropyl)-1-methylindazole-5-carboxamide
CID 156523324
2-amino-2-(6-fluoro-1-methylindazol-5-yl)acetic acid
CID 83891027

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate?
The IUPAC name of [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate (CID 154683928) is [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate.
What is the SMILES notation for [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate?
The canonical SMILES for [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate is CC(=O)OCC12CCC(c3ccc4c(cnn4C)c3)(CC1)OC2.
What is the InChIKey of [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate?
The InChIKey is KUCROTOQEMKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(21)22-11-17-5-7-18(8-6-17,23-12-17)15-3-4-16-14(9-15)10-19-20(16)2/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate?
[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate has a molecular weight of 314.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate is sourced from PubChem (CID 154683928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).