1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide

C27H25N5O5S — CID 86714134

About 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide

1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide (PubChem CID 86714134) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide
• PubChem CID: 86714134
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide
• SMILES: CN(CCNC(=O)c1nc(C#N)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O)S(C)(=O)=O
• InChI: InChI=1S/C27H25N5O5S/c1-31(38(2,36)37)14-13-29-26(34)23-25(33)21-15-20(19-11-7-4-8-12-19)27(35)32(24(21)22(16-28)30-23)17-18-9-5-3-6-10-18/h3-12,15,33H,13-14,17H2,1-2H3,(H,29,34)
• InChIKey: SIEARPLTUIDMNH-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide?

The IUPAC name of 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide (CID 86714134) is 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide.

What is the SMILES notation for 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide?

The canonical SMILES for 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide is CN(CCNC(=O)c1nc(C#N)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O)S(C)(=O)=O.

What is the InChIKey of 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide?

The InChIKey is SIEARPLTUIDMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-31(38(2,36)37)14-13-29-26(34)23-25(33)21-15-20(19-11-7-4-8-12-19)27(35)32(24(21)22(16-28)30-23)17-18-9-5-3-6-10-18/h3-12,15,33H,13-14,17H2,1-2H3,(H,29,34).

What are the key properties of 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide?

1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide is sourced from PubChem (CID 86714134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).