4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid

C23H25BrN4O2 — CID 142467354

IUPAC4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(Br)c3n2)cc1
InChIInChI=1S/C23H25BrN4O2/c24-19-15-25-14-18-21(26-9-4-12-28-10-2-1-3-11-28)13-20(27-22(18)19)16-5-7-17(8-6-16)23(29)30/h5-8,13-15H,1-4,9-12H2,(H,26,27)(H,29,30)
InChIKeyBIYZDVXRIXMLES-UHFFFAOYSA-N
MW469.38 g/mol
LogP5.05
Rot. Bonds7

About 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid

4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid (PubChem CID 142467354) has the molecular formula C23H25BrN4O2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
PubChem CID142467354
Molecular FormulaC23H25BrN4O2
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Name4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(Br)c3n2)cc1
InChIInChI=1S/C23H25BrN4O2/c24-19-15-25-14-18-21(26-9-4-12-28-10-2-1-3-11-28)13-20(27-22(18)19)16-5-7-17(8-6-16)23(29)30/h5-8,13-15H,1-4,9-12H2,(H,26,27)(H,29,30)
InChIKeyBIYZDVXRIXMLES-UHFFFAOYSA-N
XLogP5.05
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The IUPAC name of 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid (CID 142467354) is 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid is O=C(O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(Br)c3n2)cc1.
What is the InChIKey of 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The InChIKey is BIYZDVXRIXMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2/c24-19-15-25-14-18-21(26-9-4-12-28-10-2-1-3-11-28)13-20(27-22(18)19)16-5-7-17(8-6-16)23(29)30/h5-8,13-15H,1-4,9-12H2,(H,26,27)(H,29,30).
What are the key properties of 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid has a molecular weight of 469.38 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid is sourced from PubChem (CID 142467354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).