5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C36H39N3O8 — CID 22127067

IUPAC5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COc3ccc(C4CCNCC4OCc4cc(OC)c5ccccc5c4OC)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C36H39N3O8/c1-40-29-18-24(34(43-4)28-9-7-6-8-27(28)29)20-46-32-19-37-15-14-26(32)22-10-12-25(13-11-22)45-21-33-38-36(39-47-33)23-16-30(41-2)35(44-5)31(17-23)42-3/h6-13,16-18,26,32,37H,14-15,19-21H2,1-5H3
InChIKeyOPQCHDFVWWMXMX-UHFFFAOYSA-N
MW641.72 g/mol
LogP6.17
Rot. Bonds13

About 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 22127067) has the molecular formula C36H39N3O8 and a molecular weight of 641.72 g/mol. Its IUPAC name is 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID22127067
Molecular FormulaC36H39N3O8
Molecular Weight641.72 g/mol
Exact Mass641.27
IUPAC Name5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COc3ccc(C4CCNCC4OCc4cc(OC)c5ccccc5c4OC)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C36H39N3O8/c1-40-29-18-24(34(43-4)28-9-7-6-8-27(28)29)20-46-32-19-37-15-14-26(32)22-10-12-25(13-11-22)45-21-33-38-36(39-47-33)23-16-30(41-2)35(44-5)31(17-23)42-3/h6-13,16-18,26,32,37H,14-15,19-21H2,1-5H3
InChIKeyOPQCHDFVWWMXMX-UHFFFAOYSA-N
XLogP6.17
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 22127067) is 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(COc3ccc(C4CCNCC4OCc4cc(OC)c5ccccc5c4OC)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is OPQCHDFVWWMXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O8/c1-40-29-18-24(34(43-4)28-9-7-6-8-27(28)29)20-46-32-19-37-15-14-26(32)22-10-12-25(13-11-22)45-21-33-38-36(39-47-33)23-16-30(41-2)35(44-5)31(17-23)42-3/h6-13,16-18,26,32,37H,14-15,19-21H2,1-5H3.
What are the key properties of 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 641.72 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]phenoxy]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 22127067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).