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

C25H30N4O2 — CID 135371484

IUPACmethyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(C)c3n2)cc1
InChIInChI=1S/C25H30N4O2/c1-18-16-26-17-21-23(27-11-6-14-29-12-4-3-5-13-29)15-22(28-24(18)21)19-7-9-20(10-8-19)25(30)31-2/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,27,28)
InChIKeyNPOAUVJZAHPJSF-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.68
Rot. Bonds7

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

methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate (PubChem CID 135371484) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
PubChem CID135371484
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Namemethyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(C)c3n2)cc1
InChIInChI=1S/C25H30N4O2/c1-18-16-26-17-21-23(27-11-6-14-29-12-4-3-5-13-29)15-22(28-24(18)21)19-7-9-20(10-8-19)25(30)31-2/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,27,28)
InChIKeyNPOAUVJZAHPJSF-UHFFFAOYSA-N
XLogP4.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.68
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-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The IUPAC name of methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate (CID 135371484) is methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate is COC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(C)c3n2)cc1.
What is the InChIKey of methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The InChIKey is NPOAUVJZAHPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-16-26-17-21-23(27-11-6-14-29-12-4-3-5-13-29)15-22(28-24(18)21)19-7-9-20(10-8-19)25(30)31-2/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate has a molecular weight of 418.54 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate is sourced from PubChem (CID 135371484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).