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

C20H21N3O4S — CID 6626101

IUPAC6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-5-2-3-12-23(14)28(26,27)16-9-7-15(8-10-16)13-22-19(24)17-6-4-11-21-18(17)20(22)25/h4,6-11,14H,2-3,5,12-13H2,1H3
InChIKeyRHTOSLVRWLBLON-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.44
Rot. Bonds4

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

6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 6626101) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID6626101
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-5-2-3-12-23(14)28(26,27)16-9-7-15(8-10-16)13-22-19(24)17-6-4-11-21-18(17)20(22)25/h4,6-11,14H,2-3,5,12-13H2,1H3
InChIKeyRHTOSLVRWLBLON-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20917687
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-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 20914313
N-(2,4-dimethoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914226
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914244
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20914309
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 20914325

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 6626101) is 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is CC1CCCCN1S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is RHTOSLVRWLBLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-5-2-3-12-23(14)28(26,27)16-9-7-15(8-10-16)13-22-19(24)17-6-4-11-21-18(17)20(22)25/h4,6-11,14H,2-3,5,12-13H2,1H3.
What are the key properties of 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 399.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 6626101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).