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] propanedioate

C41H36Cl2N6O6 — CID 25164720

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] propanedioate
SMILESCN(CCOC(=O)CC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C41H36Cl2N6O6/c1-46(15-17-48-30-13-5-9-26-36(30)38(44-48)24-7-3-11-28(42)34(24)40(26)52)19-21-54-32(50)23-33(51)55-22-20-47(2)16-18-49-31-14-6-10-27-37(31)39(45-49)25-8-4-12-29(43)35(25)41(27)53/h3-14H,15-23H2,1-2H3
InChIKeyXOIHTTAWOMBXSX-UHFFFAOYSA-N
MW779.68 g/mol
LogP6.16
Rot. Bonds14

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] propanedioate

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] propanedioate (PubChem CID 25164720) has the molecular formula C41H36Cl2N6O6 and a molecular weight of 779.68 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] propanedioate.

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] propanedioate
PubChem CID25164720
Molecular FormulaC41H36Cl2N6O6
Molecular Weight779.68 g/mol
Exact Mass778.21
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] propanedioate
SMILESCN(CCOC(=O)CC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C41H36Cl2N6O6/c1-46(15-17-48-30-13-5-9-26-36(30)38(44-48)24-7-3-11-28(42)34(24)40(26)52)19-21-54-32(50)23-33(51)55-22-20-47(2)16-18-49-31-14-6-10-27-37(31)39(45-49)25-8-4-12-29(43)35(25)41(27)53/h3-14H,15-23H2,1-2H3
InChIKeyXOIHTTAWOMBXSX-UHFFFAOYSA-N
XLogP6.16
TPSA128.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.68
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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] propanedioate 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] propanedioate?
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] propanedioate (CID 25164720) 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] propanedioate.
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] propanedioate?
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] propanedioate is CN(CCOC(=O)CC(=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] propanedioate?
The InChIKey is XOIHTTAWOMBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36Cl2N6O6/c1-46(15-17-48-30-13-5-9-26-36(30)38(44-48)24-7-3-11-28(42)34(24)40(26)52)19-21-54-32(50)23-33(51)55-22-20-47(2)16-18-49-31-14-6-10-27-37(31)39(45-49)25-8-4-12-29(43)35(25)41(27)53/h3-14H,15-23H2,1-2H3.
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] propanedioate?
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] propanedioate has a molecular weight of 779.68 g/mol, XLogP of 6.16, 14 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] propanedioate is sourced from PubChem (CID 25164720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).