6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C22H25N3O5S — CID 20923169

IUPAC6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C22H25N3O5S/c1-14-9-15(2)12-24(11-14)31(28,29)19-10-16(6-7-18(19)30-3)13-25-21(26)17-5-4-8-23-20(17)22(25)27/h4-8,10,14-15H,9,11-13H2,1-3H3
InChIKeyOKEMWCRXMSXQIK-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.55
Rot. Bonds5

About 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20923169) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20923169
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C22H25N3O5S/c1-14-9-15(2)12-24(11-14)31(28,29)19-10-16(6-7-18(19)30-3)13-25-21(26)17-5-4-8-23-20(17)22(25)27/h4-8,10,14-15H,9,11-13H2,1-3H3
InChIKeyOKEMWCRXMSXQIK-UHFFFAOYSA-N
XLogP2.55
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20923169) is 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is OKEMWCRXMSXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-9-15(2)12-24(11-14)31(28,29)19-10-16(6-7-18(19)30-3)13-25-21(26)17-5-4-8-23-20(17)22(25)27/h4-8,10,14-15H,9,11-13H2,1-3H3.
What are the key properties of 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 443.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20923169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).