bis[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] butanedioate

C42H38Cl2N6O6 — CID 25164921

IUPACbis[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] butanedioate
SMILESCN(CCOC(=O)CCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C42H38Cl2N6O6/c1-47(17-19-49-31-13-5-9-27-37(31)39(45-49)25-7-3-11-29(43)35(25)41(27)53)21-23-55-33(51)15-16-34(52)56-24-22-48(2)18-20-50-32-14-6-10-28-38(32)40(46-50)26-8-4-12-30(44)36(26)42(28)54/h3-14H,15-24H2,1-2H3
InChIKeyIEFRZYSOKBZESZ-UHFFFAOYSA-N
MW793.71 g/mol
LogP6.55
Rot. Bonds15

About bis[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] butanedioate

bis[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] butanedioate (PubChem CID 25164921) has the molecular formula C42H38Cl2N6O6 and a molecular weight of 793.71 g/mol. Its IUPAC name is bis[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] butanedioate.

Molecular Properties

Compound Namebis[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] butanedioate
PubChem CID25164921
Molecular FormulaC42H38Cl2N6O6
Molecular Weight793.71 g/mol
Exact Mass792.22
IUPAC Namebis[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] butanedioate
SMILESCN(CCOC(=O)CCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C42H38Cl2N6O6/c1-47(17-19-49-31-13-5-9-27-37(31)39(45-49)25-7-3-11-29(43)35(25)41(27)53)21-23-55-33(51)15-16-34(52)56-24-22-48(2)18-20-50-32-14-6-10-28-38(32)40(46-50)26-8-4-12-30(44)36(26)42(28)54/h3-14H,15-24H2,1-2H3
InChIKeyIEFRZYSOKBZESZ-UHFFFAOYSA-N
XLogP6.55
TPSA128.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.71
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze bis[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] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[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] butanedioate?
The IUPAC name of bis[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] butanedioate (CID 25164921) is bis[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] butanedioate.
What is the SMILES notation for bis[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] butanedioate?
The canonical SMILES for bis[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] butanedioate is CN(CCOC(=O)CCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of bis[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] butanedioate?
The InChIKey is IEFRZYSOKBZESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl2N6O6/c1-47(17-19-49-31-13-5-9-27-37(31)39(45-49)25-7-3-11-29(43)35(25)41(27)53)21-23-55-33(51)15-16-34(52)56-24-22-48(2)18-20-50-32-14-6-10-28-38(32)40(46-50)26-8-4-12-30(44)36(26)42(28)54/h3-14H,15-24H2,1-2H3.
What are the key properties of bis[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] butanedioate?
bis[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] butanedioate has a molecular weight of 793.71 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[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] butanedioate is sourced from PubChem (CID 25164921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).