2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid

C72H64N12O6 — CID 160854998

About 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid

2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid (PubChem CID 160854998) has the molecular formula C72H64N12O6 and a molecular weight of 1193.38 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid
• PubChem CID: 160854998
• Molecular Formula: C72H64N12O6
• Molecular Weight: 1193.38 g/mol
• Exact Mass: 1192.51
• IUPAC Name: 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid
• SMILES: Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(N)CC5)cc4)nc3n2n1.Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6C(=O)O)CC5)cc4)nc3n2n1.O=C1OC(=O)c2ccccc21
• InChI: InChI=1S/C36H32N6O3.C28H28N6.C8H4O3/c1-23-19-32-37-21-27-20-31(25-7-3-2-4-8-25)33(39-34(27)42(32)40-23)26-13-11-24(12-14-26)22-41-17-15-28(16-18-41)38-35(43)29-9-5-6-10-30(29)36(44)45;1-19-15-26-30-17-23-16-25(21-5-3-2-4-6-21)27(31-28(23)34(26)32-19)22-9-7-20(8-10-22)18-33-13-11-24(29)12-14-33;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-14,19-21,28H,15-18,22H2,1H3,(H,38,43)(H,44,45);2-10,15-17,24H,11-14,18,29H2,1H3;1-4H
• InChIKey: SJTCEQXHJICYIC-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 228.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.38
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid (CID 160854998) is 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(N)CC5)cc4)nc3n2n1.Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6C(=O)O)CC5)cc4)nc3n2n1.O=C1OC(=O)c2ccccc21.

What is the InChIKey of 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid?

The InChIKey is SJTCEQXHJICYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O3.C28H28N6.C8H4O3/c1-23-19-32-37-21-27-20-31(25-7-3-2-4-8-25)33(39-34(27)42(32)40-23)26-13-11-24(12-14-26)22-41-17-15-28(16-18-41)38-35(43)29-9-5-6-10-30(29)36(44)45;1-19-15-26-30-17-23-16-25(21-5-3-2-4-6-21)27(31-28(23)34(26)32-19)22-9-7-20(8-10-22)18-33-13-11-24(29)12-14-33;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-14,19-21,28H,15-18,22H2,1H3,(H,38,43)(H,44,45);2-10,15-17,24H,11-14,18,29H2,1H3;1-4H.

What are the key properties of 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid?

2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid has a molecular weight of 1193.38 g/mol, XLogP of 11.85, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzofuran-1,3-dione;1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-amine;2-[[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 160854998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).