methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate

C28H32N6O5 — CID 139348300

IUPACmethyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)nn2C2CCCCO2)cc1
InChIInChI=1S/C28H32N6O5/c1-36-26(35)18-39-22-11-8-19(9-12-22)27-31-28(32-34(27)25-7-3-5-15-38-25)30-21-10-13-23-20(16-21)17-29-33(23)24-6-2-4-14-37-24/h8-13,16-17,24-25H,2-7,14-15,18H2,1H3,(H,30,32)
InChIKeySPFRIQBLDICULU-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.99
Rot. Bonds8

About methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate

methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate (PubChem CID 139348300) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate
PubChem CID139348300
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Namemethyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)nn2C2CCCCO2)cc1
InChIInChI=1S/C28H32N6O5/c1-36-26(35)18-39-22-11-8-19(9-12-22)27-31-28(32-34(27)25-7-3-5-15-38-25)30-21-10-13-23-20(16-21)17-29-33(23)24-6-2-4-14-37-24/h8-13,16-17,24-25H,2-7,14-15,18H2,1H3,(H,30,32)
InChIKeySPFRIQBLDICULU-UHFFFAOYSA-N
XLogP4.99
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate (CID 139348300) is methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate is COC(=O)COc1ccc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)nn2C2CCCCO2)cc1.
What is the InChIKey of methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate?
The InChIKey is SPFRIQBLDICULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-36-26(35)18-39-22-11-8-19(9-12-22)27-31-28(32-34(27)25-7-3-5-15-38-25)30-21-10-13-23-20(16-21)17-29-33(23)24-6-2-4-14-37-24/h8-13,16-17,24-25H,2-7,14-15,18H2,1H3,(H,30,32).
What are the key properties of methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate?
methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate has a molecular weight of 532.60 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 139348300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).