5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one

C41H40N8O4 — CID 10055580

About 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one

5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one (PubChem CID 10055580) has the molecular formula C41H40N8O4 and a molecular weight of 708.82 g/mol. Its IUPAC name is 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one.

Molecular Properties

• Compound Name: 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one
• PubChem CID: 10055580
• Molecular Formula: C41H40N8O4
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.32
• IUPAC Name: 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one
• SMILES: COc1ccc2c3c(c(NCCN(C)CCCN(C)CCNc4nc5cc(OC)ccc5c5c4C(=O)c4cnccc4-5)nc2c1)C(=O)c1cnccc1-3
• InChI: InChI=1S/C41H40N8O4/c1-48(18-14-44-40-36-34(26-10-12-42-22-30(26)38(36)50)28-8-6-24(52-3)20-32(28)46-40)16-5-17-49(2)19-15-45-41-37-35(27-11-13-43-23-31(27)39(37)51)29-9-7-25(53-4)21-33(29)47-41/h6-13,20-23H,5,14-19H2,1-4H3,(H,44,46)(H,45,47)
• InChIKey: WKTODQYSZVYWIE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one?

The IUPAC name of 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one (CID 10055580) is 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one.

What is the SMILES notation for 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one?

The canonical SMILES for 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one is COc1ccc2c3c(c(NCCN(C)CCCN(C)CCNc4nc5cc(OC)ccc5c5c4C(=O)c4cnccc4-5)nc2c1)C(=O)c1cnccc1-3.

What is the InChIKey of 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one?

The InChIKey is WKTODQYSZVYWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8O4/c1-48(18-14-44-40-36-34(26-10-12-42-22-30(26)38(36)50)28-8-6-24(52-3)20-32(28)46-40)16-5-17-49(2)19-15-45-41-37-35(27-11-13-43-23-31(27)39(37)51)29-9-7-25(53-4)21-33(29)47-41/h6-13,20-23H,5,14-19H2,1-4H3,(H,44,46)(H,45,47).

What are the key properties of 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one?

5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one has a molecular weight of 708.82 g/mol, XLogP of 5.79, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one is sourced from PubChem (CID 10055580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).