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

C26H27N7O3S — CID 91799360

IUPAC3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C26H27N7O3S/c1-30-15-19(13-29-30)22-8-7-18(12-27-22)17-6-9-23-21(11-17)25-24(14-28-23)31(2)26(34)33(25)20-5-4-10-32(16-20)37(3,35)36/h6-9,11-15,20H,4-5,10,16H2,1-3H3
InChIKeyVNVSMYNQNASCOA-UHFFFAOYSA-N
MW517.62 g/mol
LogP2.95
Rot. Bonds4

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

3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 91799360) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 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]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c]quinolin-2-one
PubChem CID91799360
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C26H27N7O3S/c1-30-15-19(13-29-30)22-8-7-18(12-27-22)17-6-9-23-21(11-17)25-24(14-28-23)31(2)26(34)33(25)20-5-4-10-32(16-20)37(3,35)36/h6-9,11-15,20H,4-5,10,16H2,1-3H3
InChIKeyVNVSMYNQNASCOA-UHFFFAOYSA-N
XLogP2.95
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]quinolin-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]quinolin-2-one (CID 91799360) is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c]quinolin-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]quinolin-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]quinolin-2-one is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)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]quinolin-2-one?
The InChIKey is VNVSMYNQNASCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-30-15-19(13-29-30)22-8-7-18(12-27-22)17-6-9-23-21(11-17)25-24(14-28-23)31(2)26(34)33(25)20-5-4-10-32(16-20)37(3,35)36/h6-9,11-15,20H,4-5,10,16H2,1-3H3.
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]quinolin-2-one?
3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(1-methylsulfonylpiperidin-3-yl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 517.62 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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]quinolin-2-one is sourced from PubChem (CID 91799360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).