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

C28H24N2O5 — CID 124822817

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

(1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 124822817) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 124822817
• Molecular Formula: C28H24N2O5
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.17
• IUPAC Name: (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-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]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]45)[C@H]23)c(OC)c1
• InChI: InChI=1S/C28H24N2O5/c1-33-17-9-10-18(21(12-17)34-2)25-24-19-13-20(26(24)35-29-25)23-22(19)27(31)30(28(23)32)16-8-7-14-5-3-4-6-15(14)11-16/h3-12,19-20,22-24,26H,13H2,1-2H3/t19-,20+,22-,23+,24-,26-/m1/s1
• InChIKey: CNWBHVZCBOHMBJ-SUCSCVDJSA-N
• XLogP: 4.03
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	4.03
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 (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 124822817) is (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-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,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-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]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]45)[C@H]23)c(OC)c1.

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

The InChIKey is CNWBHVZCBOHMBJ-SUCSCVDJSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-33-17-9-10-18(21(12-17)34-2)25-24-19-13-20(26(24)35-29-25)23-22(19)27(31)30(28(23)32)16-8-7-14-5-3-4-6-15(14)11-16/h3-12,19-20,22-24,26H,13H2,1-2H3/t19-,20+,22-,23+,24-,26-/m1/s1.

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

(1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 468.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 124822817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).