2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid

C33H33NO6 — CID 139811237

About 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid

2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid (PubChem CID 139811237) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid
• PubChem CID: 139811237
• Molecular Formula: C33H33NO6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid
• SMILES: COc1ccccc1CC(=O)C1NCC2(CC(C(=O)O)C(=O)O)C3CCC(c4ccccc4)(c4ccccc43)C12
• InChI: InChI=1S/C33H33NO6/c1-40-27-14-8-5-9-20(27)17-26(35)28-29-32(19-34-28,18-23(30(36)37)31(38)39)24-15-16-33(29,21-10-3-2-4-11-21)25-13-7-6-12-22(24)25/h2-14,23-24,28-29,34H,15-19H2,1H3,(H,36,37)(H,38,39)
• InChIKey: GUTMUKQJPTYJEX-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid?

The IUPAC name of 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid (CID 139811237) is 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid.

What is the SMILES notation for 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid?

The canonical SMILES for 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid is COc1ccccc1CC(=O)C1NCC2(CC(C(=O)O)C(=O)O)C3CCC(c4ccccc4)(c4ccccc43)C12.

What is the InChIKey of 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid?

The InChIKey is GUTMUKQJPTYJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-40-27-14-8-5-9-20(27)17-26(35)28-29-32(19-34-28,18-23(30(36)37)31(38)39)24-15-16-33(29,21-10-3-2-4-11-21)25-13-7-6-12-22(24)25/h2-14,23-24,28-29,34H,15-19H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid?

2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid has a molecular weight of 539.63 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid is sourced from PubChem (CID 139811237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).