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

C28H28ClN5O3 — CID 164914997

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

5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164914997) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164914997
• Molecular Formula: C28H28ClN5O3
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.19
• IUPAC Name: 5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: N#CCc1cc(Cl)cc(CNCCCCOCCNc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
• InChI: InChI=1S/C28H28ClN5O3/c29-22-14-19(5-7-30)13-20(15-22)17-31-8-1-2-11-37-12-10-33-27-24-6-9-32-18-25(24)23-4-3-21(28(35)36)16-26(23)34-27/h3-4,6,9,13-16,18,31H,1-2,5,8,10-12,17H2,(H,33,34)(H,35,36)
• InChIKey: NTDKLKYQUXISQG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 120.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164914997) is 5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

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

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

The InChIKey is NTDKLKYQUXISQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c29-22-14-19(5-7-30)13-20(15-22)17-31-8-1-2-11-37-12-10-33-27-24-6-9-32-18-25(24)23-4-3-21(28(35)36)16-26(23)34-27/h3-4,6,9,13-16,18,31H,1-2,5,8,10-12,17H2,(H,33,34)(H,35,36).

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

5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 518.02 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-chloro-5-(cyanomethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164914997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).