3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C21H22N2O6 — CID 3362593

IUPAC3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1
InChIInChI=1S/C21H22N2O6/c1-26-12-5-6-15(27-2)14(10-12)23-21(25)19-17-8-7-16(29-17)18(19)20(24)22-11-13-4-3-9-28-13/h3-10,16-19H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZRRVDRMPAWZPIY-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.12
Rot. Bonds7

About 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 3362593) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID3362593
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1
InChIInChI=1S/C21H22N2O6/c1-26-12-5-6-15(27-2)14(10-12)23-21(25)19-17-8-7-16(29-17)18(19)20(24)22-11-13-4-3-9-28-13/h3-10,16-19H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZRRVDRMPAWZPIY-UHFFFAOYSA-N
XLogP2.12
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2247281
(1R,2R,3R,4S)-3-[(2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1221065
4-N-(2,5-dimethoxyphenyl)-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046619
2-(2,5-dimethoxyanilino)-N-(furan-2-ylmethyl)acetamide
CID 54814023
(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6970033
(1R,2R,3R,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1375072
2-(2-bromo-4-methoxyphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 104707302
N-(furan-2-ylmethyl)-2,4-dimethoxybenzamide
CID 3118683
(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726333
N-(2,5-dimethoxyphenyl)-6-(furan-2-ylmethylamino)pyridazine-3-carboxamide
CID 109117456
6-(2,5-dimethoxyanilino)-N-(furan-2-ylmethyl)pyridazine-3-carboxamide
CID 109117625
(1S,2R,3S,4S)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98275176

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 3362593) is 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is COc1ccc(OC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1.
What is the InChIKey of 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is ZRRVDRMPAWZPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-26-12-5-6-15(27-2)14(10-12)23-21(25)19-17-8-7-16(29-17)18(19)20(24)22-11-13-4-3-9-28-13/h3-10,16-19H,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 3362593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).