5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C29H28F3N5O4 — CID 164915214

About 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915214) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915214
• Molecular Formula: C29H28F3N5O4
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.21
• IUPAC Name: 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: N#CCc1cc(CNCCCCOCCNc2nc3cc(C(=O)O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C29H28F3N5O4/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-34-8-1-2-11-40-12-10-36-27-24-6-9-35-18-25(24)23-4-3-21(28(38)39)16-26(23)37-27/h3-4,6,9,13-16,18,34H,1-2,5,8,10-12,17H2,(H,36,37)(H,38,39)
• InChIKey: SPXYVKFVIYDTRR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 129.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915214) is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is N#CCc1cc(CNCCCCOCCNc2nc3cc(C(=O)O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.

What is the InChIKey of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The InChIKey is SPXYVKFVIYDTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-34-8-1-2-11-40-12-10-36-27-24-6-9-35-18-25(24)23-4-3-21(28(38)39)16-26(23)37-27/h3-4,6,9,13-16,18,34H,1-2,5,8,10-12,17H2,(H,36,37)(H,38,39).

What are the key properties of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 567.57 g/mol, XLogP of 5.44, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).