4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid

C26H18N2O6 — CID 58883599

IUPAC4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid
SMILESCCOC(=O)c1c2c3c(c(Nc4ccc(C(=O)O)cc4)ccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C26H18N2O6/c1-2-34-26(33)22-19-15-5-3-4-6-16(15)23(29)21-18(12-11-17(20(19)21)28-24(22)30)27-14-9-7-13(8-10-14)25(31)32/h3-12,27H,2H2,1H3,(H,28,30)(H,31,32)
InChIKeySQXAQZZBUZDUJY-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.36
Rot. Bonds5

About 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid

4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid (PubChem CID 58883599) has the molecular formula C26H18N2O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid
PubChem CID58883599
Molecular FormulaC26H18N2O6
Molecular Weight454.44 g/mol
Exact Mass454.12
IUPAC Name4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid
SMILESCCOC(=O)c1c2c3c(c(Nc4ccc(C(=O)O)cc4)ccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C26H18N2O6/c1-2-34-26(33)22-19-15-5-3-4-6-16(15)23(29)21-18(12-11-17(20(19)21)28-24(22)30)27-14-9-7-13(8-10-14)25(31)32/h3-12,27H,2H2,1H3,(H,28,30)(H,31,32)
InChIKeySQXAQZZBUZDUJY-UHFFFAOYSA-N
XLogP4.36
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid?
The IUPAC name of 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid (CID 58883599) is 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid?
The canonical SMILES for 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid is CCOC(=O)c1c2c3c(c(Nc4ccc(C(=O)O)cc4)ccc3[nH]c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid?
The InChIKey is SQXAQZZBUZDUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6/c1-2-34-26(33)22-19-15-5-3-4-6-16(15)23(29)21-18(12-11-17(20(19)21)28-24(22)30)27-14-9-7-13(8-10-14)25(31)32/h3-12,27H,2H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid?
4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid has a molecular weight of 454.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid is sourced from PubChem (CID 58883599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).