3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one

C₂₅H₂₆N₈O₃S — CID 118101810

About 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one

3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one (PubChem CID 118101810) has the molecular formula C₂₅H₂₆N₈O₃S and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
• PubChem CID: 118101810
• Molecular Formula: C₂₅H₂₆N₈O₃S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.18
• IUPAC Name: 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
• SMILES: Cn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(C3CCCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1
• InChI: InChI=1S/C25H26N8O3S/c1-30-14-17(12-28-30)19-7-6-16(11-26-19)20-8-9-21-23(29-20)24-22(13-27-21)31(2)25(34)33(24)18-5-4-10-32(15-18)37(3,35)36/h6-9,11-14,18H,4-5,10,15H2,1-3H3
• InChIKey: WHTSBMSQTGKAIG-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 120.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one?

The IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one (CID 118101810) is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one.

What is the SMILES notation for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one?

The canonical SMILES for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(C3CCCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1.

What is the InChIKey of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one?

The InChIKey is WHTSBMSQTGKAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3S/c1-30-14-17(12-28-30)19-7-6-16(11-26-19)20-8-9-21-23(29-20)24-22(13-27-21)31(2)25(34)33(24)18-5-4-10-32(15-18)37(3,35)36/h6-9,11-14,18H,4-5,10,15H2,1-3H3.

What are the key properties of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one?

3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one has a molecular weight of 518.60 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 118101810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118101810 — identifiers, structure, computed properties (public domain)

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