2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C23H27N3O5 — CID 647268

About 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 647268) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 647268
• Molecular Formula: C23H27N3O5
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.20
• IUPAC Name: 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C=CCN1C(=O)C2C(C(=O)NC)C3(C)C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1
• InChI: InChI=1S/C23H27N3O5/c1-5-12-26-18(20(28)25-13-14-6-8-15(30-4)9-7-14)23-11-10-22(2,31-23)16(19(27)24-3)17(23)21(26)29/h5-11,16-18H,1,12-13H2,2-4H3,(H,24,27)(H,25,28)
• InChIKey: ALTUWMIHRGZALH-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 647268) is 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C=CCN1C(=O)C2C(C(=O)NC)C3(C)C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1.

What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is ALTUWMIHRGZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-5-12-26-18(20(28)25-13-14-6-8-15(30-4)9-7-14)23-11-10-22(2,31-23)16(19(27)24-3)17(23)21(26)29/h5-11,16-18H,1,12-13H2,2-4H3,(H,24,27)(H,25,28).

What are the key properties of 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4-methoxyphenyl)methyl]-6-N,7-dimethyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 647268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).