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

C20H21N3O4S — CID 20914270

IUPAC6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCCN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)C1
InChIInChI=1S/C20H21N3O4S/c1-14-4-3-11-22(12-14)28(26,27)16-8-6-15(7-9-16)13-23-19(24)17-5-2-10-21-18(17)20(23)25/h2,5-10,14H,3-4,11-13H2,1H3
InChIKeyYDKTZRJAMCNCAS-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.30
Rot. Bonds4

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

6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20914270) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20914270
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCCN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)C1
InChIInChI=1S/C20H21N3O4S/c1-14-4-3-11-22(12-14)28(26,27)16-8-6-15(7-9-16)13-23-19(24)17-5-2-10-21-18(17)20(23)25/h2,5-10,14H,3-4,11-13H2,1H3
InChIKeyYDKTZRJAMCNCAS-UHFFFAOYSA-N
XLogP2.30
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20914270) is 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is CC1CCCN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)C1.
What is the InChIKey of 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is YDKTZRJAMCNCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-4-3-11-22(12-14)28(26,27)16-8-6-15(7-9-16)13-23-19(24)17-5-2-10-21-18(17)20(23)25/h2,5-10,14H,3-4,11-13H2,1H3.
What are the key properties of 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 399.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20914270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).