3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

C20H22N2O3 — CID 46703197

IUPAC3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESCOc1cc(/C=C2\CCCN=C2c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O3/c1-23-17-11-14(12-18(24-2)20(17)25-3)10-15-6-5-9-22-19(15)16-7-4-8-21-13-16/h4,7-8,10-13H,5-6,9H2,1-3H3/b15-10+
InChIKeyACTQYQCVGKYIJO-XNTDXEJSSA-N
MW338.41 g/mol
LogP3.77
Rot. Bonds5

About 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (PubChem CID 46703197) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.

Molecular Properties

Compound Name3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
PubChem CID46703197
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESCOc1cc(/C=C2\CCCN=C2c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O3/c1-23-17-11-14(12-18(24-2)20(17)25-3)10-15-6-5-9-22-19(15)16-7-4-8-21-13-16/h4,7-8,10-13H,5-6,9H2,1-3H3/b15-10+
InChIKeyACTQYQCVGKYIJO-XNTDXEJSSA-N
XLogP3.77
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The IUPAC name of 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (CID 46703197) is 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.
What is the SMILES notation for 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The canonical SMILES for 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is COc1cc(/C=C2\CCCN=C2c2cccnc2)cc(OC)c1OC.
What is the InChIKey of 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The InChIKey is ACTQYQCVGKYIJO-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-23-17-11-14(12-18(24-2)20(17)25-3)10-15-6-5-9-22-19(15)16-7-4-8-21-13-16/h4,7-8,10-13H,5-6,9H2,1-3H3/b15-10+.
What are the key properties of 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine has a molecular weight of 338.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is sourced from PubChem (CID 46703197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).