3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C21H21N3O4 — CID 3171608

IUPAC3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-4-14(5-7-15)24-21(26)19-17-9-8-16(28-17)18(19)20(25)23-12-13-3-2-10-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyZUHNKORYUPHWSO-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.91
Rot. Bonds6

About 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 3171608) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID3171608
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-4-14(5-7-15)24-21(26)19-17-9-8-16(28-17)18(19)20(25)23-12-13-3-2-10-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyZUHNKORYUPHWSO-UHFFFAOYSA-N
XLogP1.91
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 3171608) is 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is COc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is ZUHNKORYUPHWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-15-6-4-14(5-7-15)24-21(26)19-17-9-8-16(28-17)18(19)20(25)23-12-13-3-2-10-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 3171608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).