6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C21H23N3O5S — CID 20923126

IUPAC6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C21H23N3O5S/c1-14-6-3-4-11-24(14)30(27,28)18-12-15(8-9-17(18)29-2)13-23-20(25)16-7-5-10-22-19(16)21(23)26/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3
InChIKeyBKSSUWJVUFJNKW-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.45
Rot. Bonds5

About 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20923126) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20923126
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C21H23N3O5S/c1-14-6-3-4-11-24(14)30(27,28)18-12-15(8-9-17(18)29-2)13-23-20(25)16-7-5-10-22-19(16)21(23)26/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3
InChIKeyBKSSUWJVUFJNKW-UHFFFAOYSA-N
XLogP2.45
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20923126) is 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is BKSSUWJVUFJNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14-6-3-4-11-24(14)30(27,28)18-12-15(8-9-17(18)29-2)13-23-20(25)16-7-5-10-22-19(16)21(23)26/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3.
What are the key properties of 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 429.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20923126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).