6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione

C24H21N3O4S — CID 20914177

IUPAC6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H21N3O4S/c28-23-21-6-3-13-25-22(21)24(29)27(23)15-11-17-7-9-20(10-8-17)32(30,31)26-14-12-18-4-1-2-5-19(18)16-26/h1-10,13H,11-12,14-16H2
InChIKeyYOHNVUNHVCQJAU-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.67
Rot. Bonds5

About 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20914177) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20914177
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H21N3O4S/c28-23-21-6-3-13-25-22(21)24(29)27(23)15-11-17-7-9-20(10-8-17)32(30,31)26-14-12-18-4-1-2-5-19(18)16-26/h1-10,13H,11-12,14-16H2
InChIKeyYOHNVUNHVCQJAU-UHFFFAOYSA-N
XLogP2.67
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.67
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-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 45106602
N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
CID 20914147
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
6-[[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914298
2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione
CID 108781359
4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide
CID 20914164
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-fluorophenyl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridine
CID 61045177
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186
1-[4-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 59826214

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20914177) is 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is YOHNVUNHVCQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c28-23-21-6-3-13-25-22(21)24(29)27(23)15-11-17-7-9-20(10-8-17)32(30,31)26-14-12-18-4-1-2-5-19(18)16-26/h1-10,13H,11-12,14-16H2.
What are the key properties of 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 447.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20914177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).