5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C31H32F3N7O3 — CID 164915187

About 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915187) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915187
• Molecular Formula: C31H32F3N7O3
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.25
• IUPAC Name: 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cn3ccnc3)cc(OC(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C31H32F3N7O3/c32-31(33,34)44-24-14-21(13-22(15-24)19-41-10-8-38-20-41)17-36-6-1-2-11-43-12-9-39-30-26-5-7-37-18-27(26)25-4-3-23(29(35)42)16-28(25)40-30/h3-5,7-8,10,13-16,18,20,36H,1-2,6,9,11-12,17,19H2,(H2,35,42)(H,39,40)
• InChIKey: FZYDRVDEQBODTG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915187) is 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cn3ccnc3)cc(OC(F)(F)F)c1)c1ccncc12.

What is the InChIKey of 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is FZYDRVDEQBODTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c32-31(33,34)44-24-14-21(13-22(15-24)19-41-10-8-38-20-41)17-36-6-1-2-11-43-12-9-39-30-26-5-7-37-18-27(26)25-4-3-23(29(35)42)16-28(25)40-30/h3-5,7-8,10,13-16,18,20,36H,1-2,6,9,11-12,17,19H2,(H2,35,42)(H,39,40).

What are the key properties of 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 607.64 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).