6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one

C16H21N3O4S — CID 131690243

IUPAC6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESCN1C(=O)c2cccnc2C12CCN(C(=O)CCS(C)(=O)=O)CC2
InChIInChI=1S/C16H21N3O4S/c1-18-15(21)12-4-3-8-17-14(12)16(18)6-9-19(10-7-16)13(20)5-11-24(2,22)23/h3-4,8H,5-7,9-11H2,1-2H3
InChIKeyGLIADWDFPDTWHK-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.42
Rot. Bonds3

About 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one

6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one (PubChem CID 131690243) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one.

Molecular Properties

Compound Name6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one
PubChem CID131690243
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESCN1C(=O)c2cccnc2C12CCN(C(=O)CCS(C)(=O)=O)CC2
InChIInChI=1S/C16H21N3O4S/c1-18-15(21)12-4-3-8-17-14(12)16(18)6-9-19(10-7-16)13(20)5-11-24(2,22)23/h3-4,8H,5-7,9-11H2,1-2H3
InChIKeyGLIADWDFPDTWHK-UHFFFAOYSA-N
XLogP0.42
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The IUPAC name of 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one (CID 131690243) is 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one.
What is the SMILES notation for 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The canonical SMILES for 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one is CN1C(=O)c2cccnc2C12CCN(C(=O)CCS(C)(=O)=O)CC2.
What is the InChIKey of 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The InChIKey is GLIADWDFPDTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-18-15(21)12-4-3-8-17-14(12)16(18)6-9-19(10-7-16)13(20)5-11-24(2,22)23/h3-4,8H,5-7,9-11H2,1-2H3.
What are the key properties of 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one?
6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one has a molecular weight of 351.43 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methyl-1-(3-methylsulfonylpropanoyl)spiro[piperidine-4,7'-pyrrolo[3,4-b]pyridine]-5'-one is sourced from PubChem (CID 131690243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).