6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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

C44H42Cl2N8O2 — CID 54765112

IUPAC6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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(C/C=C/CN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23
InChIInChI=1S/C44H42Cl2N8O2/c45-33-11-3-7-29-37(33)43(55)31-9-5-13-35-39(31)41(29)47-53(35)27-25-51-21-17-49(18-22-51)15-1-2-16-50-19-23-52(24-20-50)26-28-54-36-14-6-10-32-40(36)42(48-54)30-8-4-12-34(46)38(30)44(32)56/h1-14H,15-28H2/b2-1+
InChIKeyVNYDXEMIMZMHQE-OWOJBTEDSA-N
MW785.78 g/mol
LogP6.61
Rot. Bonds10

About 6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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-[(E)-4-[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]but-2-enyl]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 54765112) has the molecular formula C44H42Cl2N8O2 and a molecular weight of 785.78 g/mol. Its IUPAC name is 6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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-[(E)-4-[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]but-2-enyl]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 CID54765112
Molecular FormulaC44H42Cl2N8O2
Molecular Weight785.78 g/mol
Exact Mass784.28
IUPAC Name6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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(C/C=C/CN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23
InChIInChI=1S/C44H42Cl2N8O2/c45-33-11-3-7-29-37(33)43(55)31-9-5-13-35-39(31)41(29)47-53(35)27-25-51-21-17-49(18-22-51)15-1-2-16-50-19-23-52(24-20-50)26-28-54-36-14-6-10-32-40(36)42(48-54)30-8-4-12-34(46)38(30)44(32)56/h1-14H,15-28H2/b2-1+
InChIKeyVNYDXEMIMZMHQE-OWOJBTEDSA-N
XLogP6.61
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.78
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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-[(E)-4-[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]but-2-enyl]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-[(E)-4-[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]but-2-enyl]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 54765112) is 6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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-[(E)-4-[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]but-2-enyl]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-[(E)-4-[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]but-2-enyl]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(C/C=C/CN4CCN(CCn5nc6c7c(cccc75)C(=O)c5c(Cl)cccc5-6)CC4)CC3)c3cccc1c23.
What is the InChIKey of 6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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 VNYDXEMIMZMHQE-OWOJBTEDSA-N. The full InChI is InChI=1S/C44H42Cl2N8O2/c45-33-11-3-7-29-37(33)43(55)31-9-5-13-35-39(31)41(29)47-53(35)27-25-51-21-17-49(18-22-51)15-1-2-16-50-19-23-52(24-20-50)26-28-54-36-14-6-10-32-40(36)42(48-54)30-8-4-12-34(46)38(30)44(32)56/h1-14H,15-28H2/b2-1+.
What are the key properties of 6-chloro-14-[2-[4-[(E)-4-[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]but-2-enyl]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-[(E)-4-[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]but-2-enyl]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 785.78 g/mol, XLogP of 6.61, 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-[(E)-4-[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]but-2-enyl]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 54765112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).