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

C28H23N3O4 — CID 3732285

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

methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate (PubChem CID 3732285) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• PubChem CID: 3732285
• Molecular Formula: C28H23N3O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.17
• IUPAC Name: methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(C)cc3)N2C1=O
• InChI: InChI=1S/C28H23N3O4/c1-16-11-13-17(14-12-16)25-24-20(18-7-3-5-9-21(18)29-24)15-23-26(32)31(28(34)30(23)25)22-10-6-4-8-19(22)27(33)35-2/h3-14,23,25,29H,15H2,1-2H3
• InChIKey: KCUVPYLWAFFLKJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
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 methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

The IUPAC name of methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate (CID 3732285) is methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate.

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

The canonical SMILES for methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate is COC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(C)cc3)N2C1=O.

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

The InChIKey is KCUVPYLWAFFLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-16-11-13-17(14-12-16)25-24-20(18-7-3-5-9-21(18)29-24)15-23-26(32)31(28(34)30(23)25)22-10-6-4-8-19(22)27(33)35-2/h3-14,23,25,29H,15H2,1-2H3.

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

methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate is sourced from PubChem (CID 3732285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).