6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

C42H42Cl2N8O2 — CID 54765205

About 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (PubChem CID 54765205) has the molecular formula C42H42Cl2N8O2 and a molecular weight of 761.76 g/mol. Its IUPAC name is 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.

Molecular Properties

• Compound Name: 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
• PubChem CID: 54765205
• Molecular Formula: C42H42Cl2N8O2
• Molecular Weight: 761.76 g/mol
• Exact Mass: 760.28
• IUPAC Name: 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
• SMILES: CN(CCN1CCN(CCN(C)CCn2nc3c4c(cccc42)C(=O)c2c(Cl)cccc2-3)CC1)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
• InChI: InChI=1S/C42H42Cl2N8O2/c1-47(17-25-51-33-13-5-9-29-37(33)39(45-51)27-7-3-11-31(43)35(27)41(29)53)15-19-49-21-23-50(24-22-49)20-16-48(2)18-26-52-34-14-6-10-30-38(34)40(46-52)28-8-4-12-32(44)36(28)42(30)54/h3-14H,15-26H2,1-2H3
• InChIKey: WHUQGTNSJGDHHT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 82.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.76
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?

The IUPAC name of 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (CID 54765205) is 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.

What is the SMILES notation for 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?

The canonical SMILES for 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is CN(CCN1CCN(CCN(C)CCn2nc3c4c(cccc42)C(=O)c2c(Cl)cccc2-3)CC1)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2.

What is the InChIKey of 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?

The InChIKey is WHUQGTNSJGDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Cl2N8O2/c1-47(17-25-51-33-13-5-9-29-37(33)39(45-51)27-7-3-11-31(43)35(27)41(29)53)15-19-49-21-23-50(24-22-49)20-16-48(2)18-26-52-34-14-6-10-30-38(34)40(46-52)28-8-4-12-32(44)36(28)42(30)54/h3-14H,15-26H2,1-2H3.

What are the key properties of 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?

6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one has a molecular weight of 761.76 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-14-[2-[2-[4-[2-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethyl-methylamino]ethyl]piperazin-1-yl]ethyl-methylamino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 54765205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).