5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C31H30ClN5O2 — CID 171066429

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

5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066429) has the molecular formula C31H30ClN5O2 and a molecular weight of 540.07 g/mol. Its IUPAC name is 5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 171066429
• Molecular Formula: C31H30ClN5O2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.21
• IUPAC Name: 5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(NCCNCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C31H30ClN5O2/c32-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-13-4-12-33-15-16-36-30-26-11-14-35-20-27(26)25-10-8-23(31(38)39)18-29(25)37-30/h1-3,5-11,14,17-18,20,33-34H,4,12-13,15-16,19H2,(H,36,37)(H,38,39)
• InChIKey: UUMULXMLFUHPOL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
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-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066429) is 5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCNCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12.

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

The InChIKey is UUMULXMLFUHPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2/c32-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-13-4-12-33-15-16-36-30-26-11-14-35-20-27(26)25-10-8-23(31(38)39)18-29(25)37-30/h1-3,5-11,14,17-18,20,33-34H,4,12-13,15-16,19H2,(H,36,37)(H,38,39).

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

5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 540.07 g/mol, XLogP of 5.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).