5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C26H25ClN2O5 — CID 4911762

About 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 4911762) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 4911762
• Molecular Formula: C26H25ClN2O5
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.15
• IUPAC Name: 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1ccc(CCN2C(=O)C3C4CC(C5C(c6ccc(Cl)cc6)=NOC45)C3C2=O)cc1OC
• InChI: InChI=1S/C26H25ClN2O5/c1-32-18-8-3-13(11-19(18)33-2)9-10-29-25(30)20-16-12-17(21(20)26(29)31)24-22(16)23(28-34-24)14-4-6-15(27)7-5-14/h3-8,11,16-17,20-22,24H,9-10,12H2,1-2H3
• InChIKey: UITNRGVVMUITBU-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 4911762) is 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(CCN2C(=O)C3C4CC(C5C(c6ccc(Cl)cc6)=NOC45)C3C2=O)cc1OC.

What is the InChIKey of 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is UITNRGVVMUITBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-32-18-8-3-13(11-19(18)33-2)9-10-29-25(30)20-16-12-17(21(20)26(29)31)24-22(16)23(28-34-24)14-4-6-15(27)7-5-14/h3-8,11,16-17,20-22,24H,9-10,12H2,1-2H3.

What are the key properties of 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 480.95 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 4911762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).