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

IUPAC3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(C3CCCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1
InChIInChI=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
InChIKeyWHTSBMSQTGKAIG-UHFFFAOYSA-N
MW518.60 g/mol
LogP2.34
Rot. Bonds4

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 Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
PubChem CID118101810
Molecular FormulaC25H26N8O3S
Molecular Weight518.60 g/mol
Exact Mass518.18
IUPAC Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(C3CCCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1
InChIInChI=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
InChIKeyWHTSBMSQTGKAIG-UHFFFAOYSA-N
XLogP2.34
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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).