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

C29H31ClN4O3 — CID 164915163

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

5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915163) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915163
• Molecular Formula: C29H31ClN4O3
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.21
• IUPAC Name: 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C3CC3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C29H31ClN4O3/c30-26-15-19(3-7-22(26)20-4-5-20)17-31-10-1-2-13-37-14-12-33-28-24-9-11-32-18-25(24)23-8-6-21(29(35)36)16-27(23)34-28/h3,6-9,11,15-16,18,20,31H,1-2,4-5,10,12-14,17H2,(H,33,34)(H,35,36)
• InChIKey: PEVDNKUCOHNRTA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	6.01
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-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915163) is 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C3CC3)c(Cl)c1)c1ccncc12.

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

The InChIKey is PEVDNKUCOHNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c30-26-15-19(3-7-22(26)20-4-5-20)17-31-10-1-2-13-37-14-12-33-28-24-9-11-32-18-25(24)23-8-6-21(29(35)36)16-27(23)34-28/h3,6-9,11,15-16,18,20,31H,1-2,4-5,10,12-14,17H2,(H,33,34)(H,35,36).

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

5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 519.05 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).