2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid

C20H17N3O6 — CID 4901583

About 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid

2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid (PubChem CID 4901583) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid
• PubChem CID: 4901583
• Molecular Formula: C20H17N3O6
• Molecular Weight: 395.37 g/mol
• Exact Mass: 395.11
• IUPAC Name: 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid
• SMILES: N#CCOc1ccccc1C1=NOC2C3CC(C12)C1C(=O)N(CC(=O)O)C(=O)C31
• InChI: InChI=1S/C20H17N3O6/c21-5-6-28-12-4-2-1-3-9(12)17-16-10-7-11(18(16)29-22-17)15-14(10)19(26)23(20(15)27)8-13(24)25/h1-4,10-11,14-16,18H,6-8H2,(H,24,25)
• InChIKey: NUBNMMZXQRFNIK-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 129.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.37
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
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 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid?

The IUPAC name of 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid (CID 4901583) is 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid?

The canonical SMILES for 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid is N#CCOc1ccccc1C1=NOC2C3CC(C12)C1C(=O)N(CC(=O)O)C(=O)C31.

What is the InChIKey of 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid?

The InChIKey is NUBNMMZXQRFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c21-5-6-28-12-4-2-1-3-9(12)17-16-10-7-11(18(16)29-22-17)15-14(10)19(26)23(20(15)27)8-13(24)25/h1-4,10-11,14-16,18H,6-8H2,(H,24,25).

What are the key properties of 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid?

2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid has a molecular weight of 395.37 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid is sourced from PubChem (CID 4901583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).