6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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

C46H48Cl2N8O2 — CID 54765204

About 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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 54765204) has the molecular formula C46H48Cl2N8O2 and a molecular weight of 815.85 g/mol. Its IUPAC name is 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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: 54765204
• Molecular Formula: C46H48Cl2N8O2
• Molecular Weight: 815.85 g/mol
• Exact Mass: 814.33
• IUPAC Name: 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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: O=C1c2c(Cl)cccc2-c2nn(CCN3CCN(CCCCCCN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23
• InChI: InChI=1S/C46H48Cl2N8O2/c47-35-13-5-9-31-39(35)45(57)33-11-7-15-37-41(33)43(31)49-55(37)29-27-53-23-19-51(20-24-53)17-3-1-2-4-18-52-21-25-54(26-22-52)28-30-56-38-16-8-12-34-42(38)44(50-56)32-10-6-14-36(48)40(32)46(34)58/h5-16H,1-4,17-30H2
• InChIKey: PNPRCRFPOPRPNR-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 82.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.85
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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 54765204) is 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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 O=C1c2c(Cl)cccc2-c2nn(CCN3CCN(CCCCCCN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23.

What is the InChIKey of 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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 PNPRCRFPOPRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48Cl2N8O2/c47-35-13-5-9-31-39(35)45(57)33-11-7-15-37-41(33)43(31)49-55(37)29-27-53-23-19-51(20-24-53)17-3-1-2-4-18-52-21-25-54(26-22-52)28-30-56-38-16-8-12-34-42(38)44(50-56)32-10-6-14-36(48)40(32)46(34)58/h5-16H,1-4,17-30H2.

What are the key properties of 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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 815.85 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-14-[2-[4-[6-[4-[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]piperazin-1-yl]hexyl]piperazin-1-yl]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 54765204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).