4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide

C36H44N6O2 — CID 159273786

About 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide

4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide (PubChem CID 159273786) has the molecular formula C36H44N6O2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide.

Molecular Properties

• Compound Name: 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide
• PubChem CID: 159273786
• Molecular Formula: C36H44N6O2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.35
• IUPAC Name: 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide
• SMILES: CCC(C)(C)CCC(=O)N1Cc2ccccc2-c2c(nnn2-c2ccc(C(=O)NCCC(C)(C)NC)cc2)-c2ccccc21
• InChI: InChI=1S/C36H44N6O2/c1-7-35(2,3)21-20-31(43)41-24-26-12-8-9-13-28(26)33-32(29-14-10-11-15-30(29)41)39-40-42(33)27-18-16-25(17-19-27)34(44)38-23-22-36(4,5)37-6/h8-19,37H,7,20-24H2,1-6H3,(H,38,44)
• InChIKey: UIFMPNNLBPYRBV-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide?

The IUPAC name of 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide (CID 159273786) is 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide.

What is the SMILES notation for 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide?

The canonical SMILES for 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide is CCC(C)(C)CCC(=O)N1Cc2ccccc2-c2c(nnn2-c2ccc(C(=O)NCCC(C)(C)NC)cc2)-c2ccccc21.

What is the InChIKey of 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide?

The InChIKey is UIFMPNNLBPYRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O2/c1-7-35(2,3)21-20-31(43)41-24-26-12-8-9-13-28(26)33-32(29-14-10-11-15-30(29)41)39-40-42(33)27-18-16-25(17-19-27)34(44)38-23-22-36(4,5)37-6/h8-19,37H,7,20-24H2,1-6H3,(H,38,44).

What are the key properties of 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide?

4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide has a molecular weight of 592.79 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-(4,4-dimethylhexanoyl)-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]-N-[3-methyl-3-(methylamino)butyl]benzamide is sourced from PubChem (CID 159273786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).