[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

C77H93N3O13 — CID 157353662

About [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 157353662) has the molecular formula C77H93N3O13 and a molecular weight of 1268.60 g/mol. Its IUPAC name is [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

• Compound Name: [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
• PubChem CID: 157353662
• Molecular Formula: C77H93N3O13
• Molecular Weight: 1268.60 g/mol
• Exact Mass: 1267.67
• IUPAC Name: [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.CC(=O)Oc1ccc(C(=O)C(=O)c2cccc(C(=O)Oc3ccc(NC(=O)c4ccc(N5C(=O)C6C7C=CC(C7)C6C5=O)cc4)cc3)c2)cc1.Cc1ccc2cc(OC(=O)c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)ccc2c1
• InChI: InChI=1S/C39H28N2O9.C27H21NO4.11CH4/c1-21(42)49-30-15-9-22(10-16-30)34(43)35(44)26-3-2-4-27(20-26)39(48)50-31-17-11-28(12-18-31)40-36(45)23-7-13-29(14-8-23)41-37(46)32-24-5-6-25(19-24)33(32)38(41)47;1-15-2-3-18-14-22(11-8-17(18)12-15)32-27(31)16-6-9-21(10-7-16)28-25(29)23-19-4-5-20(13-19)24(23)26(28)30;;;;;;;;;;;/h2-18,20,24-25,32-33H,19H2,1H3,(H,40,45);2-12,14,19-20,23-24H,13H2,1H3;11*1H4
• InChIKey: BHVBYZFOCMSZRZ-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 216.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.60
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The IUPAC name of [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 157353662) is [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

What is the SMILES notation for [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The canonical SMILES for [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is C.C.C.C.C.C.C.C.C.C.C.CC(=O)Oc1ccc(C(=O)C(=O)c2cccc(C(=O)Oc3ccc(NC(=O)c4ccc(N5C(=O)C6C7C=CC(C7)C6C5=O)cc4)cc3)c2)cc1.Cc1ccc2cc(OC(=O)c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)ccc2c1.

What is the InChIKey of [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The InChIKey is BHVBYZFOCMSZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O9.C27H21NO4.11CH4/c1-21(42)49-30-15-9-22(10-16-30)34(43)35(44)26-3-2-4-27(20-26)39(48)50-31-17-11-28(12-18-31)40-36(45)23-7-13-29(14-8-23)41-37(46)32-24-5-6-25(19-24)33(32)38(41)47;1-15-2-3-18-14-22(11-8-17(18)12-15)32-27(31)16-6-9-21(10-7-16)28-25(29)23-19-4-5-20(13-19)24(23)26(28)30;;;;;;;;;;;/h2-18,20,24-25,32-33H,19H2,1H3,(H,40,45);2-12,14,19-20,23-24H,13H2,1H3;11*1H4.

What are the key properties of [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 1268.60 g/mol, XLogP of 17.14, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate;methane;(6-methylnaphthalen-2-yl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 157353662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).