ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

C27H23N3O6 — CID 98072964

About ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (PubChem CID 98072964) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
• PubChem CID: 98072964
• Molecular Formula: C27H23N3O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16
• IUPAC Name: ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5ON=C(c6ccc(OCC#N)cc6)[C@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C27H23N3O6/c1-2-34-27(33)15-3-7-16(8-4-15)30-25(31)20-18-13-19(21(20)26(30)32)24-22(18)23(29-36-24)14-5-9-17(10-6-14)35-12-11-28/h3-10,18-22,24H,2,12-13H2,1H3/t18-,19-,20+,21-,22-,24+/m0/s1
• InChIKey: CYYRCAGFNPTTNN-VWBQFJCQSA-N
• XLogP: 2.94
• TPSA: 118.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (CID 98072964) is ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

The canonical SMILES for ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5ON=C(c6ccc(OCC#N)cc6)[C@H]45)[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

The InChIKey is CYYRCAGFNPTTNN-VWBQFJCQSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-2-34-27(33)15-3-7-16(8-4-15)30-25(31)20-18-13-19(21(20)26(30)32)24-22(18)23(29-36-24)14-5-9-17(10-6-14)35-12-11-28/h3-10,18-22,24H,2,12-13H2,1H3/t18-,19-,20+,21-,22-,24+/m0/s1.

What are the key properties of ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate has a molecular weight of 485.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is sourced from PubChem (CID 98072964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).