3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid

C25H28N3O4P — CID 58166514

IUPAC3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCP(=O)(O)O)cc3C)cc12
InChIInChI=1S/C25H28N3O4P/c1-16-4-9-21-22-14-18(15-27-24(22)25(26)28-23(21)12-16)5-6-19-7-8-20(13-17(19)2)32-10-3-11-33(29,30)31/h4,7-9,12-15H,3,5-6,10-11H2,1-2H3,(H2,26,28)(H2,29,30,31)
InChIKeyVQMOJMMCAWMCAQ-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.71
Rot. Bonds8

About 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid

3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid (PubChem CID 58166514) has the molecular formula C25H28N3O4P and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid
PubChem CID58166514
Molecular FormulaC25H28N3O4P
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCP(=O)(O)O)cc3C)cc12
InChIInChI=1S/C25H28N3O4P/c1-16-4-9-21-22-14-18(15-27-24(22)25(26)28-23(21)12-16)5-6-19-7-8-20(13-17(19)2)32-10-3-11-33(29,30)31/h4,7-9,12-15H,3,5-6,10-11H2,1-2H3,(H2,26,28)(H2,29,30,31)
InChIKeyVQMOJMMCAWMCAQ-UHFFFAOYSA-N
XLogP4.71
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid?
The IUPAC name of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid (CID 58166514) is 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid.
What is the SMILES notation for 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid?
The canonical SMILES for 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCP(=O)(O)O)cc3C)cc12.
What is the InChIKey of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid?
The InChIKey is VQMOJMMCAWMCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O4P/c1-16-4-9-21-22-14-18(15-27-24(22)25(26)28-23(21)12-16)5-6-19-7-8-20(13-17(19)2)32-10-3-11-33(29,30)31/h4,7-9,12-15H,3,5-6,10-11H2,1-2H3,(H2,26,28)(H2,29,30,31).
What are the key properties of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid?
3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid has a molecular weight of 465.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]propylphosphonic acid is sourced from PubChem (CID 58166514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).