methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate

C25H29N3O4 — CID 154684024

IUPACmethyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate
SMILESCOC(=O)COc1cccc(NCC23CCC(c4ccc5c(cnn5C)c4)(CC2)OC3)c1
InChIInChI=1S/C25H29N3O4/c1-28-22-7-6-19(12-18(22)14-27-28)25-10-8-24(9-11-25,17-32-25)16-26-20-4-3-5-21(13-20)31-15-23(29)30-2/h3-7,12-14,26H,8-11,15-17H2,1-2H3
InChIKeyGDCSIGCYWXEATQ-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.02
Rot. Bonds7

About methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate

methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate (PubChem CID 154684024) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate
PubChem CID154684024
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namemethyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate
SMILESCOC(=O)COc1cccc(NCC23CCC(c4ccc5c(cnn5C)c4)(CC2)OC3)c1
InChIInChI=1S/C25H29N3O4/c1-28-22-7-6-19(12-18(22)14-27-28)25-10-8-24(9-11-25,17-32-25)16-26-20-4-3-5-21(13-20)31-15-23(29)30-2/h3-7,12-14,26H,8-11,15-17H2,1-2H3
InChIKeyGDCSIGCYWXEATQ-UHFFFAOYSA-N
XLogP4.02
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate with MolForge

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Related Compounds

[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate
CID 154683928
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
2-(1-methylindazol-5-yl)oxyacetic acid
CID 84673968
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[3-[(4-aminocyclohexyl)methylamino]phenoxy]acetate
CID 59230168
methyl 2-[3-(methylsulfonylmethylsulfonylamino)phenoxy]acetate
CID 82833635
methyl 2-[3-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]phenoxy]acetate
CID 120922883
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
methyl 2-(3-acetyloxyphenoxy)acetate
CID 20717761
methyl 2-[3-[(2-amino-2-methylpropanoyl)amino]phenoxy]acetate;hydrochloride
CID 119284132
methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
CID 138584881
methyl 2-[3-[(4-methyl-1,3-oxazole-5-carbonyl)amino]phenoxy]acetate
CID 79489953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate (CID 154684024) is methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate is COC(=O)COc1cccc(NCC23CCC(c4ccc5c(cnn5C)c4)(CC2)OC3)c1.
What is the InChIKey of methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate?
The InChIKey is GDCSIGCYWXEATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-28-22-7-6-19(12-18(22)14-27-28)25-10-8-24(9-11-25,17-32-25)16-26-20-4-3-5-21(13-20)31-15-23(29)30-2/h3-7,12-14,26H,8-11,15-17H2,1-2H3.
What are the key properties of methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate?
methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate has a molecular weight of 435.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methylamino]phenoxy]acetate is sourced from PubChem (CID 154684024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).