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

C24H28N4O2 — CID 135372836

IUPAC4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
SMILESCc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C24H28N4O2/c1-17-15-25-16-20-22(26-10-5-13-28-11-3-2-4-12-28)14-21(27-23(17)20)18-6-8-19(9-7-18)24(29)30/h6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30)
InChIKeyYAVUOZJDHOTVNG-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.59
Rot. Bonds7

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

4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid (PubChem CID 135372836) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
PubChem CID135372836
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
SMILESCc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C24H28N4O2/c1-17-15-25-16-20-22(26-10-5-13-28-11-3-2-4-12-28)14-21(27-23(17)20)18-6-8-19(9-7-18)24(29)30/h6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30)
InChIKeyYAVUOZJDHOTVNG-UHFFFAOYSA-N
XLogP4.59
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.59
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-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The IUPAC name of 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid (CID 135372836) is 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid is Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The InChIKey is YAVUOZJDHOTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-15-25-16-20-22(26-10-5-13-28-11-3-2-4-12-28)14-21(27-23(17)20)18-6-8-19(9-7-18)24(29)30/h6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid is sourced from PubChem (CID 135372836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).