(1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate

C25H24FN3O6S — CID 59696514

IUPAC(1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate
SMILESCS(=O)(=O)N1CCC(OC(=O)c2nc(C#CCO)c3cc(Cc4ccc(F)cc4)cnc3c2O)CC1
InChIInChI=1S/C25H24FN3O6S/c1-36(33,34)29-10-8-19(9-11-29)35-25(32)23-24(31)22-20(21(28-23)3-2-12-30)14-17(15-27-22)13-16-4-6-18(26)7-5-16/h4-7,14-15,19,30-31H,8-13H2,1H3
InChIKeyGFRFJZUKXKTNHV-UHFFFAOYSA-N
MW513.55 g/mol
LogP1.99
Rot. Bonds5

About (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate

(1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate (PubChem CID 59696514) has the molecular formula C25H24FN3O6S and a molecular weight of 513.55 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate
PubChem CID59696514
Molecular FormulaC25H24FN3O6S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name(1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate
SMILESCS(=O)(=O)N1CCC(OC(=O)c2nc(C#CCO)c3cc(Cc4ccc(F)cc4)cnc3c2O)CC1
InChIInChI=1S/C25H24FN3O6S/c1-36(33,34)29-10-8-19(9-11-29)35-25(32)23-24(31)22-20(21(28-23)3-2-12-30)14-17(15-27-22)13-16-4-6-18(26)7-5-16/h4-7,14-15,19,30-31H,8-13H2,1H3
InChIKeyGFRFJZUKXKTNHV-UHFFFAOYSA-N
XLogP1.99
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate?
The IUPAC name of (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate (CID 59696514) is (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate is CS(=O)(=O)N1CCC(OC(=O)c2nc(C#CCO)c3cc(Cc4ccc(F)cc4)cnc3c2O)CC1.
What is the InChIKey of (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate?
The InChIKey is GFRFJZUKXKTNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O6S/c1-36(33,34)29-10-8-19(9-11-29)35-25(32)23-24(31)22-20(21(28-23)3-2-12-30)14-17(15-27-22)13-16-4-6-18(26)7-5-16/h4-7,14-15,19,30-31H,8-13H2,1H3.
What are the key properties of (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate?
(1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 59696514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).