6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione

C20H21N3O4S — CID 45106602

IUPAC6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21N3O4S/c24-19-17-5-4-11-21-18(17)20(25)23(19)14-10-15-6-8-16(9-7-15)28(26,27)22-12-2-1-3-13-22/h4-9,11H,1-3,10,12-14H2
InChIKeyMJUGQHPLCZSAJO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.09
Rot. Bonds5

About 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 45106602) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID45106602
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21N3O4S/c24-19-17-5-4-11-21-18(17)20(25)23(19)14-10-15-6-8-16(9-7-15)28(26,27)22-12-2-1-3-13-22/h4-9,11H,1-3,10,12-14H2
InChIKeyMJUGQHPLCZSAJO-UHFFFAOYSA-N
XLogP2.09
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914177
4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide
CID 20914164
N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
CID 20914147
N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914188
6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 6626101
N-(4-chloro-2-methylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914152
6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914298
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
6-(hydroxymethyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 2133484
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 113201848

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 45106602) is 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is MJUGQHPLCZSAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19-17-5-4-11-21-18(17)20(25)23(19)14-10-15-6-8-16(9-7-15)28(26,27)22-12-2-1-3-13-22/h4-9,11H,1-3,10,12-14H2.
What are the key properties of 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 399.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 45106602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).