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

C₂₆H₂₇ClN₄O₃ — CID 164915179

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

5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915179) has the molecular formula C₂₆H₂₇ClN₄O₃ and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915179
• Molecular Formula: C₂₆H₂₇ClN₄O₃
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.18
• IUPAC Name: 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cccc(Cl)c1)c1ccncc12
• InChI: InChI=1S/C26H27ClN4O3/c27-20-5-3-4-18(14-20)16-28-9-1-2-12-34-13-11-30-25-22-8-10-29-17-23(22)21-7-6-19(26(32)33)15-24(21)31-25/h3-8,10,14-15,17,28H,1-2,9,11-13,16H2,(H,30,31)(H,32,33)
• InChIKey: KVFJYXRZONDRPG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	5.13
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915179) is 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cccc(Cl)c1)c1ccncc12.

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

The InChIKey is KVFJYXRZONDRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c27-20-5-3-4-18(14-20)16-28-9-1-2-12-34-13-11-30-25-22-8-10-29-17-23(22)21-7-6-19(26(32)33)15-24(21)31-25/h3-8,10,14-15,17,28H,1-2,9,11-13,16H2,(H,30,31)(H,32,33).

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

5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 478.98 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164915179 — identifiers, structure, computed properties (public domain)

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