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

C24H28N4O2 — CID 135372213

IUPACmethyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1
InChIInChI=1S/C24H28N4O2/c1-30-24(29)19-8-6-18(7-9-19)22-16-23(20-17-25-12-10-21(20)27-22)26-11-5-15-28-13-3-2-4-14-28/h6-10,12,16-17H,2-5,11,13-15H2,1H3,(H,26,27)
InChIKeyDWTAPTYHQBHWKG-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.37
Rot. Bonds7

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

methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate (PubChem CID 135372213) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
PubChem CID135372213
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Namemethyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1
InChIInChI=1S/C24H28N4O2/c1-30-24(29)19-8-6-18(7-9-19)22-16-23(20-17-25-12-10-21(20)27-22)26-11-5-15-28-13-3-2-4-14-28/h6-10,12,16-17H,2-5,11,13-15H2,1H3,(H,26,27)
InChIKeyDWTAPTYHQBHWKG-UHFFFAOYSA-N
XLogP4.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate (CID 135372213) is methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate is COC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.
What is the InChIKey of methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The InChIKey is DWTAPTYHQBHWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-30-24(29)19-8-6-18(7-9-19)22-16-23(20-17-25-12-10-21(20)27-22)26-11-5-15-28-13-3-2-4-14-28/h6-10,12,16-17H,2-5,11,13-15H2,1H3,(H,26,27).
What are the key properties of methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate has a molecular weight of 404.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate is sourced from PubChem (CID 135372213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).