6-chloro-14-[2-[4-[3-[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]propyl]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

C43H42Cl2N8O2 — CID 54765111

IUPAC6-chloro-14-[2-[4-[3-[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]propyl]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
SMILESO=C1c2c(Cl)cccc2-c2nn(CCN3CCN(CCCN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23
InChIInChI=1S/C43H42Cl2N8O2/c44-32-10-1-6-28-36(32)42(54)30-8-3-12-34-38(30)40(28)46-52(34)26-24-50-20-16-48(17-21-50)14-5-15-49-18-22-51(23-19-49)25-27-53-35-13-4-9-31-39(35)41(47-53)29-7-2-11-33(45)37(29)43(31)55/h1-4,6-13H,5,14-27H2
InChIKeyWNVGQEMFZKUSTF-UHFFFAOYSA-N
MW773.77 g/mol
LogP6.44
Rot. Bonds10

About 6-chloro-14-[2-[4-[3-[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]propyl]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-[3-[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]propyl]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 54765111) has the molecular formula C43H42Cl2N8O2 and a molecular weight of 773.77 g/mol. Its IUPAC name is 6-chloro-14-[2-[4-[3-[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]propyl]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 Name6-chloro-14-[2-[4-[3-[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]propyl]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 CID54765111
Molecular FormulaC43H42Cl2N8O2
Molecular Weight773.77 g/mol
Exact Mass772.28
IUPAC Name6-chloro-14-[2-[4-[3-[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]propyl]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
SMILESO=C1c2c(Cl)cccc2-c2nn(CCN3CCN(CCCN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23
InChIInChI=1S/C43H42Cl2N8O2/c44-32-10-1-6-28-36(32)42(54)30-8-3-12-34-38(30)40(28)46-52(34)26-24-50-20-16-48(17-21-50)14-5-15-49-18-22-51(23-19-49)25-27-53-35-13-4-9-31-39(35)41(47-53)29-7-2-11-33(45)37(29)43(31)55/h1-4,6-13H,5,14-27H2
InChIKeyWNVGQEMFZKUSTF-UHFFFAOYSA-N
XLogP6.44
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.77
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-chloro-14-[2-[4-[3-[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]propyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-14-[2-[4-[3-[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]propyl]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-[3-[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]propyl]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 54765111) is 6-chloro-14-[2-[4-[3-[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]propyl]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-[3-[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]propyl]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-[3-[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]propyl]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(CCCN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23.
What is the InChIKey of 6-chloro-14-[2-[4-[3-[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]propyl]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 WNVGQEMFZKUSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42Cl2N8O2/c44-32-10-1-6-28-36(32)42(54)30-8-3-12-34-38(30)40(28)46-52(34)26-24-50-20-16-48(17-21-50)14-5-15-49-18-22-51(23-19-49)25-27-53-35-13-4-9-31-39(35)41(47-53)29-7-2-11-33(45)37(29)43(31)55/h1-4,6-13H,5,14-27H2.
What are the key properties of 6-chloro-14-[2-[4-[3-[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]propyl]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-[3-[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]propyl]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 773.77 g/mol, XLogP of 6.44, 10 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-[3-[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]propyl]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 54765111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).