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

C32H32F3N5O4 — CID 164915197

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

5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915197) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 g/mol. Its IUPAC name is 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915197
• Molecular Formula: C32H32F3N5O4
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.24
• IUPAC Name: 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cc3ccoc3)cc(OC(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C32H32F3N5O4/c33-32(34,35)44-25-15-22(13-21-6-11-43-20-21)14-23(16-25)18-37-7-1-2-10-42-12-9-39-31-27-5-8-38-19-28(27)26-4-3-24(30(36)41)17-29(26)40-31/h3-6,8,11,14-17,19-20,37H,1-2,7,9-10,12-13,18H2,(H2,36,41)(H,39,40)
• InChIKey: JKZSWHYFSJQUBI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.96
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-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915197) is 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cc3ccoc3)cc(OC(F)(F)F)c1)c1ccncc12.

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

The InChIKey is JKZSWHYFSJQUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c33-32(34,35)44-25-15-22(13-21-6-11-43-20-21)14-23(16-25)18-37-7-1-2-10-42-12-9-39-31-27-5-8-38-19-28(27)26-4-3-24(30(36)41)17-29(26)40-31/h3-6,8,11,14-17,19-20,37H,1-2,7,9-10,12-13,18H2,(H2,36,41)(H,39,40).

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

5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 5.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(furan-3-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).