7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione

C72H53BrN6O9 — CID 91598070

About 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione

7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione (PubChem CID 91598070) has the molecular formula C72H53BrN6O9 and a molecular weight of 1226.15 g/mol. Its IUPAC name is 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione
• PubChem CID: 91598070
• Molecular Formula: C72H53BrN6O9
• Molecular Weight: 1226.15 g/mol
• Exact Mass: 1224.31
• IUPAC Name: 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione
• SMILES: CCOCCOc1cccc2c1CCc1c3c(c4c([nH]c5cc(OC)ccc54)c1-2)C(=O)NC3=O.Cc1ccc2c(c1)CCc1c3c(c4c([nH]c5ccccc54)c1-2)C(=O)NC3=O.O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(Br)cc4c23)-c2ccccc2CC1
• InChI: InChI=1S/C27H24N2O5.C23H16N2O2.C22H13BrN2O2/c1-3-33-11-12-34-20-6-4-5-16-15(20)9-10-18-21(16)25-22(24-23(18)26(30)29-27(24)31)17-8-7-14(32-2)13-19(17)28-25;1-11-6-8-13-12(10-11)7-9-15-17(13)21-18(14-4-2-3-5-16(14)24-21)20-19(15)22(26)25-23(20)27;23-11-6-8-15-14(9-11)17-19-18(21(26)25-22(19)27)13-7-5-10-3-1-2-4-12(10)16(13)20(17)24-15/h4-8,13,28H,3,9-12H2,1-2H3,(H,29,30,31);2-6,8,10,24H,7,9H2,1H3,(H,25,26,27);1-4,6,8-9,24H,5,7H2,(H,25,26,27)
• InChIKey: NNQCJMHREOYPGY-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 213.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.15
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione?

The IUPAC name of 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione (CID 91598070) is 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione.

What is the SMILES notation for 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione?

The canonical SMILES for 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione is CCOCCOc1cccc2c1CCc1c3c(c4c([nH]c5cc(OC)ccc54)c1-2)C(=O)NC3=O.Cc1ccc2c(c1)CCc1c3c(c4c([nH]c5ccccc54)c1-2)C(=O)NC3=O.O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(Br)cc4c23)-c2ccccc2CC1.

What is the InChIKey of 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione?

The InChIKey is NNQCJMHREOYPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5.C23H16N2O2.C22H13BrN2O2/c1-3-33-11-12-34-20-6-4-5-16-15(20)9-10-18-21(16)25-22(24-23(18)26(30)29-27(24)31)17-8-7-14(32-2)13-19(17)28-25;1-11-6-8-13-12(10-11)7-9-15-17(13)21-18(14-4-2-3-5-16(14)24-21)20-19(15)22(26)25-23(20)27;23-11-6-8-15-14(9-11)17-19-18(21(26)25-22(19)27)13-7-5-10-3-1-2-4-12(10)16(13)20(17)24-15/h4-8,13,28H,3,9-12H2,1-2H3,(H,29,30,31);2-6,8,10,24H,7,9H2,1H3,(H,25,26,27);1-4,6,8-9,24H,5,7H2,(H,25,26,27).

What are the key properties of 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione?

7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione has a molecular weight of 1226.15 g/mol, XLogP of 13.41, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;20-(2-ethoxyethoxy)-6-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19(24),20,22-nonaene-12,14-dione;21-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19(24),20,22-nonaene-12,14-dione is sourced from PubChem (CID 91598070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).