ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

C26H19ClN2O4 — CID 5484964

About ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (PubChem CID 5484964) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.

Molecular Properties

• Compound Name: ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
• PubChem CID: 5484964
• Molecular Formula: C26H19ClN2O4
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.10
• IUPAC Name: ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
• SMILES: CCOC(=O)c1c2c3c(c(Nc4ccc(Cl)cc4)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C26H19ClN2O4/c1-3-33-26(32)22-19-16-6-4-5-7-17(16)24(30)20-18(28-15-10-8-14(27)9-11-15)12-13(2)23(21(19)20)29-25(22)31/h4-12,28H,3H2,1-2H3,(H,29,31)
• InChIKey: PNTKMGYQLRLHDL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

The IUPAC name of ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (CID 5484964) is ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.

What is the SMILES notation for ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

The canonical SMILES for ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is CCOC(=O)c1c2c3c(c(Nc4ccc(Cl)cc4)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2.

What is the InChIKey of ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

The InChIKey is PNTKMGYQLRLHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c1-3-33-26(32)22-19-16-6-4-5-7-17(16)24(30)20-18(28-15-10-8-14(27)9-11-15)12-13(2)23(21(19)20)29-25(22)31/h4-12,28H,3H2,1-2H3,(H,29,31).

What are the key properties of ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate has a molecular weight of 458.90 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is sourced from PubChem (CID 5484964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).