(1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C26H24N2O6 — CID 98072882

About (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 98072882) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 98072882
• Molecular Formula: C26H24N2O6
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.16
• IUPAC Name: (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]42)c(OC)c1
• InChI: InChI=1S/C26H24N2O6/c1-12(29)13-4-6-14(7-5-13)28-25(30)20-17-11-18(21(20)26(28)31)24-22(17)23(27-34-24)16-9-8-15(32-2)10-19(16)33-3/h4-10,17-18,20-22,24H,11H2,1-3H3/t17-,18-,20+,21-,22-,24+/m0/s1
• InChIKey: GJVWKJFPEALTBA-ZPOOQCFYSA-N
• XLogP: 3.08
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 98072882) is (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]42)c(OC)c1.

What is the InChIKey of (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is GJVWKJFPEALTBA-ZPOOQCFYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-12(29)13-4-6-14(7-5-13)28-25(30)20-17-11-18(21(20)26(28)31)24-22(17)23(27-34-24)16-9-8-15(32-2)10-19(16)33-3/h4-10,17-18,20-22,24H,11H2,1-3H3/t17-,18-,20+,21-,22-,24+/m0/s1.

What are the key properties of (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

(1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 460.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 98072882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).