methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

C29H24ClN3O4 — CID 3830548

About methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate (PubChem CID 3830548) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• PubChem CID: 3830548
• Molecular Formula: C29H24ClN3O4
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.15
• IUPAC Name: methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(Cc4ccccc4Cl)CC(=O)N32)cc1
• InChI: InChI=1S/C29H24ClN3O4/c1-37-29(36)18-12-10-17(11-13-18)27-26-21(20-7-3-5-9-23(20)31-26)14-24-28(35)32(16-25(34)33(24)27)15-19-6-2-4-8-22(19)30/h2-13,24,27,31H,14-16H2,1H3
• InChIKey: TZIIEZZDLCVTEU-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate?

The IUPAC name of methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate (CID 3830548) is methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate.

What is the SMILES notation for methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate?

The canonical SMILES for methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate is COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(Cc4ccccc4Cl)CC(=O)N32)cc1.

What is the InChIKey of methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate?

The InChIKey is TZIIEZZDLCVTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O4/c1-37-29(36)18-12-10-17(11-13-18)27-26-21(20-7-3-5-9-23(20)31-26)14-24-28(35)32(16-25(34)33(24)27)15-19-6-2-4-8-22(19)30/h2-13,24,27,31H,14-16H2,1H3.

What are the key properties of methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate?

methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate has a molecular weight of 513.98 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate is sourced from PubChem (CID 3830548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).