6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide

C42H62N6O10 — CID 121298297

IUPAC6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
SMILESCNCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCCOCCC(C)=O)c1ccccc1-2
InChIInChI=1S/C42H62N6O10/c1-34(49)15-19-52-23-27-56-31-32-58-29-25-54-21-17-44-39(50)13-7-8-14-40(51)47-33-35-9-3-4-10-36(35)42-41(37-11-5-6-12-38(37)47)45-46-48(42)18-22-55-26-30-57-28-24-53-20-16-43-2/h3-6,9-12,43H,7-8,13-33H2,1-2H3,(H,44,50)
InChIKeyVZRNVSKPNYLCPI-UHFFFAOYSA-N
MW810.99 g/mol
LogP3.45
Rot. Bonds32

About 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide

6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 121298297) has the molecular formula C42H62N6O10 and a molecular weight of 810.99 g/mol. Its IUPAC name is 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

Compound Name6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
PubChem CID121298297
Molecular FormulaC42H62N6O10
Molecular Weight810.99 g/mol
Exact Mass810.45
IUPAC Name6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
SMILESCNCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCCOCCC(C)=O)c1ccccc1-2
InChIInChI=1S/C42H62N6O10/c1-34(49)15-19-52-23-27-56-31-32-58-29-25-54-21-17-44-39(50)13-7-8-14-40(51)47-33-35-9-3-4-10-36(35)42-41(37-11-5-6-12-38(37)47)45-46-48(42)18-22-55-26-30-57-28-24-53-20-16-43-2/h3-6,9-12,43H,7-8,13-33H2,1-2H3,(H,44,50)
InChIKeyVZRNVSKPNYLCPI-UHFFFAOYSA-N
XLogP3.45
TPSA173.83 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
The IUPAC name of 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide (CID 121298297) is 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide.
What is the SMILES notation for 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
The canonical SMILES for 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide is CNCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCCOCCC(C)=O)c1ccccc1-2.
What is the InChIKey of 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
The InChIKey is VZRNVSKPNYLCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O10/c1-34(49)15-19-52-23-27-56-31-32-58-29-25-54-21-17-44-39(50)13-7-8-14-40(51)47-33-35-9-3-4-10-36(35)42-41(37-11-5-6-12-38(37)47)45-46-48(42)18-22-55-26-30-57-28-24-53-20-16-43-2/h3-6,9-12,43H,7-8,13-33H2,1-2H3,(H,44,50).
What are the key properties of 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 810.99 g/mol, XLogP of 3.45, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-6-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 121298297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).