3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid

C28H30N3O5P — CID 141474241

About 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid

3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid (PubChem CID 141474241) has the molecular formula C28H30N3O5P and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid
• PubChem CID: 141474241
• Molecular Formula: C28H30N3O5P
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid
• SMILES: Cc1cc(OCCOCCP=O)ccc1CCc1ccc2c(cnc3c(CCC(=O)O)ccc(N)c32)n1
• InChI: InChI=1S/C28H30N3O5P/c1-18-16-22(36-13-12-35-14-15-37-34)8-3-19(18)2-6-21-7-9-23-25(31-21)17-30-28-20(5-11-26(32)33)4-10-24(29)27(23)28/h3-4,7-10,16-17H,2,5-6,11-15,29H2,1H3,(H,32,33)
• InChIKey: KGWVOIRLWHGFAN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

The IUPAC name of 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid (CID 141474241) is 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid.

What is the SMILES notation for 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

The canonical SMILES for 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid is Cc1cc(OCCOCCP=O)ccc1CCc1ccc2c(cnc3c(CCC(=O)O)ccc(N)c32)n1.

What is the InChIKey of 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

The InChIKey is KGWVOIRLWHGFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3O5P/c1-18-16-22(36-13-12-35-14-15-37-34)8-3-19(18)2-6-21-7-9-23-25(31-21)17-30-28-20(5-11-26(32)33)4-10-24(29)27(23)28/h3-4,7-10,16-17H,2,5-6,11-15,29H2,1H3,(H,32,33).

What are the key properties of 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid?

3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid has a molecular weight of 519.54 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-amino-3-[2-[2-methyl-4-[2-(2-phosphorosoethoxy)ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-7-yl]propanoic acid is sourced from PubChem (CID 141474241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).