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

C39H51N7O4 — CID 156666187

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

N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide (PubChem CID 156666187) has the molecular formula C39H51N7O4 and a molecular weight of 681.88 g/mol. Its IUPAC name is N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide
• PubChem CID: 156666187
• Molecular Formula: C39H51N7O4
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.40
• IUPAC Name: N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide
• SMILES: CNC(C)(C)CCOCCOCCNC(=O)c1ccc(-n2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1
• InChI: InChI=1S/C39H51N7O4/c1-38(2,40-5)20-19-34(47)45-27-29-11-7-8-12-31(29)36-35(32-13-9-10-14-33(32)45)43-44-46(36)30-17-15-28(16-18-30)37(48)42-22-24-50-26-25-49-23-21-39(3,4)41-6/h7-18,40-41H,19-27H2,1-6H3,(H,42,48)
• InChIKey: LFAMHHWJTBNTCG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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 N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide?

The IUPAC name of N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide (CID 156666187) is N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide.

What is the SMILES notation for N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide?

The canonical SMILES for N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide is CNC(C)(C)CCOCCOCCNC(=O)c1ccc(-n2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.

What is the InChIKey of N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide?

The InChIKey is LFAMHHWJTBNTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O4/c1-38(2,40-5)20-19-34(47)45-27-29-11-7-8-12-31(29)36-35(32-13-9-10-14-33(32)45)43-44-46(36)30-17-15-28(16-18-30)37(48)42-22-24-50-26-25-49-23-21-39(3,4)41-6/h7-18,40-41H,19-27H2,1-6H3,(H,42,48).

What are the key properties of N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide?

N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide has a molecular weight of 681.88 g/mol, XLogP of 5.38, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]benzamide is sourced from PubChem (CID 156666187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).