N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C44H45BF2N8O3 — CID 169277918

About N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 169277918) has the molecular formula C44H45BF2N8O3 and a molecular weight of 782.71 g/mol. Its IUPAC name is N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 169277918
• Molecular Formula: C44H45BF2N8O3
• Molecular Weight: 782.71 g/mol
• Exact Mass: 782.37
• IUPAC Name: N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]c8c(c67)CCC8)CC5)c4)c3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C44H45BF2N8O3/c1-28-23-29(2)54-39(28)26-35-14-13-34(55(35)45(54,46)47)15-16-40(56)48-19-6-22-58-36-10-4-8-32(25-36)31-7-3-9-33(24-31)51-44(57)53-20-17-30(18-21-53)42-41-37-11-5-12-38(37)52-43(41)50-27-49-42/h3-4,7-10,13-14,17,23-27H,5-6,11-12,15-16,18-22H2,1-2H3,(H,48,56)(H,51,57)(H,49,50,52)
• InChIKey: MINOKEADQMWBJE-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 120.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.71
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 169277918) is N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]c8c(c67)CCC8)CC5)c4)c3)=[N+]1[B-]2(F)F.

What is the InChIKey of N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is MINOKEADQMWBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45BF2N8O3/c1-28-23-29(2)54-39(28)26-35-14-13-34(55(35)45(54,46)47)15-16-40(56)48-19-6-22-58-36-10-4-8-32(25-36)31-7-3-9-33(24-31)51-44(57)53-20-17-30(18-21-53)42-41-37-11-5-12-38(37)52-43(41)50-27-49-42/h3-4,7-10,13-14,17,23-27H,5-6,11-12,15-16,18-22H2,1-2H3,(H,48,56)(H,51,57)(H,49,50,52).

What are the key properties of N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 782.71 g/mol, XLogP of 7.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 169277918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).