[3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

C54H55N9O9 — CID 163419411

About [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

[3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (PubChem CID 163419411) has the molecular formula C54H55N9O9 and a molecular weight of 974.09 g/mol. Its IUPAC name is [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.

Molecular Properties

• Compound Name: [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
• PubChem CID: 163419411
• Molecular Formula: C54H55N9O9
• Molecular Weight: 974.09 g/mol
• Exact Mass: 973.41
• IUPAC Name: [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
• SMILES: CC(C)(C)c1ccc(O)c(Nn2[nH]c3cc(C(=O)OCC(COC(=O)c4ccc5c(c4)n4n(-c6cc(C(C)(C)C)ccc6O)n54)OC(=O)c4ccc5c(c4)n4n(-c6cc(C(C)(C)C)ccc6O)n54)ccc32)c1
• InChI: InChI=1S/C54H55N9O9/c1-52(2,3)33-13-19-46(64)38(25-33)56-57-39-16-10-30(22-37(39)55-57)49(67)70-28-36(72-51(69)32-12-18-41-43(24-32)61-59(41)63(61)45-27-35(54(7,8)9)15-21-48(45)66)29-71-50(68)31-11-17-40-42(23-31)60-58(40)62(60)44-26-34(53(4,5)6)14-20-47(44)65/h10-27,36,55-56,64-66H,28-29H2,1-9H3
• InChIKey: AHDQUJQAFXFCKE-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 199.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.09
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

The IUPAC name of [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (CID 163419411) is [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.

What is the SMILES notation for [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

The canonical SMILES for [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is CC(C)(C)c1ccc(O)c(Nn2[nH]c3cc(C(=O)OCC(COC(=O)c4ccc5c(c4)n4n(-c6cc(C(C)(C)C)ccc6O)n54)OC(=O)c4ccc5c(c4)n4n(-c6cc(C(C)(C)C)ccc6O)n54)ccc32)c1.

What is the InChIKey of [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

The InChIKey is AHDQUJQAFXFCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55N9O9/c1-52(2,3)33-13-19-46(64)38(25-33)56-57-39-16-10-30(22-37(39)55-57)49(67)70-28-36(72-51(69)32-12-18-41-43(24-32)61-59(41)63(61)45-27-35(54(7,8)9)15-21-48(45)66)29-71-50(68)31-11-17-40-42(23-31)60-58(40)62(60)44-26-34(53(4,5)6)14-20-47(44)65/h10-27,36,55-56,64-66H,28-29H2,1-9H3.

What are the key properties of [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

[3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate has a molecular weight of 974.09 g/mol, XLogP of 9.56, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(5-tert-butyl-2-hydroxyanilino)-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-3-carbonyl]oxy-2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxypropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is sourced from PubChem (CID 163419411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).