4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen

C37H57N7O4 — CID 142283908

About 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen

4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen (PubChem CID 142283908) has the molecular formula C37H57N7O4 and a molecular weight of 663.91 g/mol. Its IUPAC name is 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen
• PubChem CID: 142283908
• Molecular Formula: C37H57N7O4
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.45
• IUPAC Name: 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen
• SMILES: CN(C)CCCN(C)CCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCC(C)(C)C)c1ccccc1-2.[H][H]
• InChI: InChI=1S/C37H55N7O4.H2/c1-37(2,3)18-24-47-26-27-48-25-19-38-33(45)16-17-34(46)43-28-29-12-7-8-13-30(29)36-35(31-14-9-10-15-32(31)43)39-40-44(36)23-22-42(6)21-11-20-41(4)5;/h7-10,12-15H,11,16-28H2,1-6H3,(H,38,45);1H
• InChIKey: XLACMBHOMBKTOE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.91
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen?

The IUPAC name of 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen (CID 142283908) is 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen.

What is the SMILES notation for 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen?

The canonical SMILES for 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen is CN(C)CCCN(C)CCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCC(C)(C)C)c1ccccc1-2.[H][H].

What is the InChIKey of 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen?

The InChIKey is XLACMBHOMBKTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O4.H2/c1-37(2,3)18-24-47-26-27-48-25-19-38-33(45)16-17-34(46)43-28-29-12-7-8-13-30(29)36-35(31-14-9-10-15-32(31)43)39-40-44(36)23-22-42(6)21-11-20-41(4)5;/h7-10,12-15H,11,16-28H2,1-6H3,(H,38,45);1H.

What are the key properties of 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen?

4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen has a molecular weight of 663.91 g/mol, XLogP of 4.95, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[3-(dimethylamino)propyl-methylamino]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]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen is sourced from PubChem (CID 142283908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).