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

C27H29FN4O4 — CID 164915224

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

5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915224) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915224
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(F)cc(CO)c1)c1ccncc12
• InChI: InChI=1S/C27H29FN4O4/c28-21-12-18(11-19(13-21)17-33)15-29-6-1-2-9-36-10-8-31-26-23-5-7-30-16-24(23)22-4-3-20(27(34)35)14-25(22)32-26/h3-5,7,11-14,16,29,33H,1-2,6,8-10,15,17H2,(H,31,32)(H,34,35)
• InChIKey: YJMYXQDIARLBTI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 116.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
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-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915224) is 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(F)cc(CO)c1)c1ccncc12.

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

The InChIKey is YJMYXQDIARLBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-21-12-18(11-19(13-21)17-33)15-29-6-1-2-9-36-10-8-31-26-23-5-7-30-16-24(23)22-4-3-20(27(34)35)14-25(22)32-26/h3-5,7,11-14,16,29,33H,1-2,6,8-10,15,17H2,(H,31,32)(H,34,35).

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

5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 4.11, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-fluoro-5-(hydroxymethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).