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

C24H27BrN4O2 — CID 135372377

IUPACmethyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(Br)c3n2)cc1
InChIInChI=1S/C24H27BrN4O2/c1-31-24(30)18-8-6-17(7-9-18)21-14-22(19-15-26-16-20(25)23(19)28-21)27-10-5-13-29-11-3-2-4-12-29/h6-9,14-16H,2-5,10-13H2,1H3,(H,27,28)
InChIKeyZTFCYMMZAVYVHR-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.13
Rot. Bonds7

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

methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate (PubChem CID 135372377) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
PubChem CID135372377
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Namemethyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(Br)c3n2)cc1
InChIInChI=1S/C24H27BrN4O2/c1-31-24(30)18-8-6-17(7-9-18)21-14-22(19-15-26-16-20(25)23(19)28-21)27-10-5-13-29-11-3-2-4-12-29/h6-9,14-16H,2-5,10-13H2,1H3,(H,27,28)
InChIKeyZTFCYMMZAVYVHR-UHFFFAOYSA-N
XLogP5.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.13
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-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The IUPAC name of methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate (CID 135372377) is methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate is COC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cncc(Br)c3n2)cc1.
What is the InChIKey of methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
The InChIKey is ZTFCYMMZAVYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-31-24(30)18-8-6-17(7-9-18)21-14-22(19-15-26-16-20(25)23(19)28-21)27-10-5-13-29-11-3-2-4-12-29/h6-9,14-16H,2-5,10-13H2,1H3,(H,27,28).
What are the key properties of methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate?
methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate has a molecular weight of 483.41 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-bromo-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate is sourced from PubChem (CID 135372377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).