4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one

C22H24N2O6S — CID 122651815

IUPAC4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one
SMILESC[C@@H]1CC[C@@H](Oc2nccc3c2COC3=O)CN1C(=O)c1ccccc1CS(C)(=O)=O
InChIInChI=1S/C22H24N2O6S/c1-14-7-8-16(30-20-19-12-29-22(26)18(19)9-10-23-20)11-24(14)21(25)17-6-4-3-5-15(17)13-31(2,27)28/h3-6,9-10,14,16H,7-8,11-13H2,1-2H3/t14-,16-/m1/s1
InChIKeyKNBQZRDNEIJSPM-GDBMZVCRSA-N
MW444.51 g/mol
LogP2.37
Rot. Bonds5

About 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one

4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one (PubChem CID 122651815) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one
PubChem CID122651815
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one
SMILESC[C@@H]1CC[C@@H](Oc2nccc3c2COC3=O)CN1C(=O)c1ccccc1CS(C)(=O)=O
InChIInChI=1S/C22H24N2O6S/c1-14-7-8-16(30-20-19-12-29-22(26)18(19)9-10-23-20)11-24(14)21(25)17-6-4-3-5-15(17)13-31(2,27)28/h3-6,9-10,14,16H,7-8,11-13H2,1-2H3/t14-,16-/m1/s1
InChIKeyKNBQZRDNEIJSPM-GDBMZVCRSA-N
XLogP2.37
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one (CID 122651815) is 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one is C[C@@H]1CC[C@@H](Oc2nccc3c2COC3=O)CN1C(=O)c1ccccc1CS(C)(=O)=O.
What is the InChIKey of 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
The InChIKey is KNBQZRDNEIJSPM-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-14-7-8-16(30-20-19-12-29-22(26)18(19)9-10-23-20)11-24(14)21(25)17-6-4-3-5-15(17)13-31(2,27)28/h3-6,9-10,14,16H,7-8,11-13H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one has a molecular weight of 444.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,6R)-6-methyl-1-[2-(methylsulfonylmethyl)benzoyl]piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one is sourced from PubChem (CID 122651815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).