3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole

C29H30N6O4 — CID 118009800

IUPAC3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESCOc1ccc(COc2ccc(Cn3cnc4cc(-c5noc(C6CCNCC6)n5)ccc43)cc2OC)cn1
InChIInChI=1S/C29H30N6O4/c1-36-26-13-19(3-7-25(26)38-17-20-4-8-27(37-2)31-15-20)16-35-18-32-23-14-22(5-6-24(23)35)28-33-29(39-34-28)21-9-11-30-12-10-21/h3-8,13-15,18,21,30H,9-12,16-17H2,1-2H3
InChIKeyAYKPYAOQPANRFS-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.59
Rot. Bonds9

About 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole

3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 118009800) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID118009800
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESCOc1ccc(COc2ccc(Cn3cnc4cc(-c5noc(C6CCNCC6)n5)ccc43)cc2OC)cn1
InChIInChI=1S/C29H30N6O4/c1-36-26-13-19(3-7-25(26)38-17-20-4-8-27(37-2)31-15-20)16-35-18-32-23-14-22(5-6-24(23)35)28-33-29(39-34-28)21-9-11-30-12-10-21/h3-8,13-15,18,21,30H,9-12,16-17H2,1-2H3
InChIKeyAYKPYAOQPANRFS-UHFFFAOYSA-N
XLogP4.59
TPSA109.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (CID 118009800) is 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is COc1ccc(COc2ccc(Cn3cnc4cc(-c5noc(C6CCNCC6)n5)ccc43)cc2OC)cn1.
What is the InChIKey of 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is AYKPYAOQPANRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-36-26-13-19(3-7-25(26)38-17-20-4-8-27(37-2)31-15-20)16-35-18-32-23-14-22(5-6-24(23)35)28-33-29(39-34-28)21-9-11-30-12-10-21/h3-8,13-15,18,21,30H,9-12,16-17H2,1-2H3.
What are the key properties of 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 526.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 118009800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).