1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate

C45H46Cl2N6O6 — CID 91935883

About 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate

1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate (PubChem CID 91935883) has the molecular formula C45H46Cl2N6O6 and a molecular weight of 837.80 g/mol. Its IUPAC name is 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate
• PubChem CID: 91935883
• Molecular Formula: C45H46Cl2N6O6
• Molecular Weight: 837.80 g/mol
• Exact Mass: 836.29
• IUPAC Name: 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate
• SMILES: CN(CCOC(=O)CCCCCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCN1Nc2c3cccc(Cl)c3c(O)c3cccc1c23
• InChI: InChI=1S/C45H46Cl2N6O6/c1-50(20-22-52-34-16-8-12-30-40(34)42(48-52)28-10-6-14-32(46)38(28)44(30)56)24-26-58-36(54)18-4-3-5-19-37(55)59-27-25-51(2)21-23-53-35-17-9-13-31-41(35)43(49-53)29-11-7-15-33(47)39(29)45(31)57/h6-17,48,56H,3-5,18-27H2,1-2H3
• InChIKey: YIJHPJBRUDBALS-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 129.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.80
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate?

The IUPAC name of 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate (CID 91935883) is 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate.

What is the SMILES notation for 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate?

The canonical SMILES for 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate is CN(CCOC(=O)CCCCCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCN1Nc2c3cccc(Cl)c3c(O)c3cccc1c23.

What is the InChIKey of 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate?

The InChIKey is YIJHPJBRUDBALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46Cl2N6O6/c1-50(20-22-52-34-16-8-12-30-40(34)42(48-52)28-10-6-14-32(46)38(28)44(30)56)24-26-58-36(54)18-4-3-5-19-37(55)59-27-25-51(2)21-23-53-35-17-9-13-31-41(35)43(49-53)29-11-7-15-33(47)39(29)45(31)57/h6-17,48,56H,3-5,18-27H2,1-2H3.

What are the key properties of 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate?

1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate has a molecular weight of 837.80 g/mol, XLogP of 8.31, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-(6-chloro-8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,10,12-heptaen-14-yl)ethyl-methylamino]ethyl] 7-O-[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] heptanedioate is sourced from PubChem (CID 91935883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).