15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione

C45H49N9O8 — CID 11251457

About 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione

15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione (PubChem CID 11251457) has the molecular formula C45H49N9O8 and a molecular weight of 843.94 g/mol. Its IUPAC name is 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione.

Molecular Properties

• Compound Name: 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione
• PubChem CID: 11251457
• Molecular Formula: C45H49N9O8
• Molecular Weight: 843.94 g/mol
• Exact Mass: 843.37
• IUPAC Name: 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione
• SMILES: COc1ccc2c(c1)c(=O)c1c(NCCN(C)CCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc(OC)cc6c(=O)c3c45)ccc3c(=O)n(CCN(C)C)c(=O)n2c31
• InChI: InChI=1S/C45H49N9O8/c1-48(2)20-22-51-42(57)28-10-12-32(36-38(28)53(44(51)59)34-14-8-26(61-6)24-30(34)40(36)55)46-16-18-50(5)19-17-47-33-13-11-29-39-37(33)41(56)31-25-27(62-7)9-15-35(31)54(39)45(60)52(43(29)58)23-21-49(3)4/h8-15,24-25,46-47H,16-23H2,1-7H3
• InChIKey: JBWLOEDGKQWBOV-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 173.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.94
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione?

The IUPAC name of 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione (CID 11251457) is 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione.

What is the SMILES notation for 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione?

The canonical SMILES for 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione is COc1ccc2c(c1)c(=O)c1c(NCCN(C)CCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc(OC)cc6c(=O)c3c45)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.

What is the InChIKey of 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione?

The InChIKey is JBWLOEDGKQWBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N9O8/c1-48(2)20-22-51-42(57)28-10-12-32(36-38(28)53(44(51)59)34-14-8-26(61-6)24-30(34)40(36)55)46-16-18-50(5)19-17-47-33-13-11-29-39-37(33)41(56)31-25-27(62-7)9-15-35(31)54(39)45(60)52(43(29)58)23-21-49(3)4/h8-15,24-25,46-47H,16-23H2,1-7H3.

What are the key properties of 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione?

15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione has a molecular weight of 843.94 g/mol, XLogP of 2.04, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(dimethylamino)ethyl]-10-[2-[2-[[15-[2-(dimethylamino)ethyl]-5-methoxy-8,14,16-trioxo-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-10-yl]amino]ethyl-methylamino]ethylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione is sourced from PubChem (CID 11251457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).