N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide

C38H54N6O8 — CID 118683934

IUPACN-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide
SMILES[H]/N=C/CCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCC)c1ccccc1-2
InChIInChI=1S/C38H54N6O8/c1-2-47-22-23-51-28-25-49-20-17-40-35(45)14-7-8-15-36(46)43-30-31-10-3-4-11-32(31)38-37(33-12-5-6-13-34(33)43)41-42-44(38)18-21-50-26-29-52-27-24-48-19-9-16-39/h3-6,10-13,16,39H,2,7-9,14-15,17-30H2,1H3,(H,40,45)/b39-16+
InChIKeySFUUALKIZLINLS-RBWYEQHESA-N
MW722.88 g/mol
LogP4.29
Rot. Bonds27

About N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide

N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide (PubChem CID 118683934) has the molecular formula C38H54N6O8 and a molecular weight of 722.88 g/mol. Its IUPAC name is N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide.

Molecular Properties

Compound NameN-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide
PubChem CID118683934
Molecular FormulaC38H54N6O8
Molecular Weight722.88 g/mol
Exact Mass722.40
IUPAC NameN-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide
SMILES[H]/N=C/CCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCC)c1ccccc1-2
InChIInChI=1S/C38H54N6O8/c1-2-47-22-23-51-28-25-49-20-17-40-35(45)14-7-8-15-36(46)43-30-31-10-3-4-11-32(31)38-37(33-12-5-6-13-34(33)43)41-42-44(38)18-21-50-26-29-52-27-24-48-19-9-16-39/h3-6,10-13,16,39H,2,7-9,14-15,17-30H2,1H3,(H,40,45)/b39-16+
InChIKeySFUUALKIZLINLS-RBWYEQHESA-N
XLogP4.29
TPSA159.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide 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 N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide?
The IUPAC name of N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide (CID 118683934) is N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide.
What is the SMILES notation for N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide?
The canonical SMILES for N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide is [H]/N=C/CCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCC)c1ccccc1-2.
What is the InChIKey of N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide?
The InChIKey is SFUUALKIZLINLS-RBWYEQHESA-N. The full InChI is InChI=1S/C38H54N6O8/c1-2-47-22-23-51-28-25-49-20-17-40-35(45)14-7-8-15-36(46)43-30-31-10-3-4-11-32(31)38-37(33-12-5-6-13-34(33)43)41-42-44(38)18-21-50-26-29-52-27-24-48-19-9-16-39/h3-6,10-13,16,39H,2,7-9,14-15,17-30H2,1H3,(H,40,45)/b39-16+.
What are the key properties of N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide?
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide has a molecular weight of 722.88 g/mol, XLogP of 4.29, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6-[3-[2-[2-[2-(3-iminopropoxy)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-oxohexanamide is sourced from PubChem (CID 118683934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).