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

C20H21N3O5S — CID 20923189

IUPAC6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O5S/c1-28-16-8-7-14(12-17(16)29(26,27)22-10-3-2-4-11-22)13-23-19(24)15-6-5-9-21-18(15)20(23)25/h5-9,12H,2-4,10-11,13H2,1H3
InChIKeyUPRBRZFCDURXGU-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.06
Rot. Bonds5

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

6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20923189) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20923189
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O5S/c1-28-16-8-7-14(12-17(16)29(26,27)22-10-3-2-4-11-22)13-23-19(24)15-6-5-9-21-18(15)20(23)25/h5-9,12H,2-4,10-11,13H2,1H3
InChIKeyUPRBRZFCDURXGU-UHFFFAOYSA-N
XLogP2.06
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Related Compounds

2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20917857
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(furan-2-YL)methyl]-N-methylbenzene-1-sulfonamide
CID 20917879
6-[[4-Methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20923126
6-({4-Methoxy-3-[(3-methylpiperidin-1-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923127
6-({3-[(3,5-Dimethylpiperidin-1-YL)sulfonyl]-4-methoxyphenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923169
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-(2-methylcyclohexyl)benzene-1-sulfonamide
CID 20923170
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20923178
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-methyl-N-(3-methylphenyl)benzene-1-sulfonamide
CID 20923184
6-{[3-(3,4-Dihydro-2H-1,4-benzoxazine-4-sulfonyl)-4-methoxyphenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20939726
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzene-1-sulfonamide
CID 20970070
6-({4-[(6-Methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20969983
6-({4-Methoxy-3-[(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20939724

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20923189) is 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is UPRBRZFCDURXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-28-16-8-7-14(12-17(16)29(26,27)22-10-3-2-4-11-22)13-23-19(24)15-6-5-9-21-18(15)20(23)25/h5-9,12H,2-4,10-11,13H2,1H3.
What are the key properties of 6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 415.47 g/mol, XLogP of 2.06, 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-piperidin-1-ylsulfonylphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20923189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).