N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C26H24N4O5S — CID 170544999

About N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544999) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544999
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: Cc1ccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)c(=O)n1C
• InChI: InChI=1S/C26H24N4O5S/c1-16-3-7-21(26(32)30(16)2)22-8-6-18-13-27-20(12-23(18)29-22)14-28-25(31)17-4-5-19-15-35-9-10-36(33,34)24(19)11-17/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,28,31)
• InChIKey: JCXLALGPZQMNJI-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544999) is N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is Cc1ccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)c(=O)n1C.

What is the InChIKey of N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is JCXLALGPZQMNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-16-3-7-21(26(32)30(16)2)22-8-6-18-13-27-20(12-23(18)29-22)14-28-25(31)17-4-5-19-15-35-9-10-36(33,34)24(19)11-17/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,28,31).

What are the key properties of N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).