2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine

C26H30N4O2 — CID 126961683

IUPAC2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2ccc(C)n2C)NN1
InChIInChI=1S/C26H30N4O2/c1-19-7-12-24(30(19)2)13-11-22-16-21(28-29-22)10-8-20-9-14-25(17-26(20)31-3)32-18-23-6-4-5-15-27-23/h4-15,17,21-22,28-29H,16,18H2,1-3H3/b10-8+,13-11+
InChIKeyPNTIMQWYLGXCIO-HATNNVTISA-N
MW430.55 g/mol
LogP4.28
Rot. Bonds8

About 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine

2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine (PubChem CID 126961683) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine
PubChem CID126961683
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2ccc(C)n2C)NN1
InChIInChI=1S/C26H30N4O2/c1-19-7-12-24(30(19)2)13-11-22-16-21(28-29-22)10-8-20-9-14-25(17-26(20)31-3)32-18-23-6-4-5-15-27-23/h4-15,17,21-22,28-29H,16,18H2,1-3H3/b10-8+,13-11+
InChIKeyPNTIMQWYLGXCIO-HATNNVTISA-N
XLogP4.28
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine (CID 126961683) is 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine is COc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2ccc(C)n2C)NN1.
What is the InChIKey of 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine?
The InChIKey is PNTIMQWYLGXCIO-HATNNVTISA-N. The full InChI is InChI=1S/C26H30N4O2/c1-19-7-12-24(30(19)2)13-11-22-16-21(28-29-22)10-8-20-9-14-25(17-26(20)31-3)32-18-23-6-4-5-15-27-23/h4-15,17,21-22,28-29H,16,18H2,1-3H3/b10-8+,13-11+.
What are the key properties of 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine?
2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine has a molecular weight of 430.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[5-[(E)-2-(1,5-dimethylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]-3-methoxyphenoxy]methyl]pyridine is sourced from PubChem (CID 126961683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).