methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate

C26H28N4O2S — CID 135373059

IUPACmethyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc2s1
InChIInChI=1S/C26H28N4O2S/c1-32-26(31)25-15-19-14-18(6-7-24(19)33-25)22-16-23(20-17-27-10-8-21(20)29-22)28-9-5-13-30-11-3-2-4-12-30/h6-8,10,14-17H,2-5,9,11-13H2,1H3,(H,28,29)
InChIKeyVAJWWJKNXBSBEA-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.59
Rot. Bonds7

About methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate

methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate (PubChem CID 135373059) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate
PubChem CID135373059
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Namemethyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc2s1
InChIInChI=1S/C26H28N4O2S/c1-32-26(31)25-15-19-14-18(6-7-24(19)33-25)22-16-23(20-17-27-10-8-21(20)29-22)28-9-5-13-30-11-3-2-4-12-30/h6-8,10,14-17H,2-5,9,11-13H2,1H3,(H,28,29)
InChIKeyVAJWWJKNXBSBEA-UHFFFAOYSA-N
XLogP5.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate (CID 135373059) is methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc2s1.
What is the InChIKey of methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is VAJWWJKNXBSBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-32-26(31)25-15-19-14-18(6-7-24(19)33-25)22-16-23(20-17-27-10-8-21(20)29-22)28-9-5-13-30-11-3-2-4-12-30/h6-8,10,14-17H,2-5,9,11-13H2,1H3,(H,28,29).
What are the key properties of methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate?
methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135373059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).