4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

C27H21N3O5 — CID 4966438

About 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid (PubChem CID 4966438) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• PubChem CID: 4966438
• Molecular Formula: C27H21N3O5
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.15
• IUPAC Name: 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• SMILES: COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1
• InChI: InChI=1S/C27H21N3O5/c1-35-18-12-8-15(9-13-18)24-23-20(19-4-2-3-5-21(19)28-23)14-22-25(31)29(27(34)30(22)24)17-10-6-16(7-11-17)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)
• InChIKey: KNQQDZSJTJASFL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

The IUPAC name of 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid (CID 4966438) is 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid.

What is the SMILES notation for 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

The canonical SMILES for 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid is COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1.

What is the InChIKey of 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

The InChIKey is KNQQDZSJTJASFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-35-18-12-8-15(9-13-18)24-23-20(19-4-2-3-5-21(19)28-23)14-22-25(31)29(27(34)30(22)24)17-10-6-16(7-11-17)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33).

What are the key properties of 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid has a molecular weight of 467.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid is sourced from PubChem (CID 4966438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).