4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C18H18N4O5S — CID 169327740

IUPAC4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCS(=O)(=O)c1ccc(N2CCCC2)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H18N4O5S/c1-28(26,27)13-5-4-10(21-6-2-3-7-21)8-12(13)22-14(23)9-11-15(16(22)19)18(25)20-17(11)24/h4-5,8-9H,2-3,6-7,19H2,1H3,(H,20,24,25)
InChIKeyKFIBINNMSMJHOG-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.31
Rot. Bonds3

About 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327740) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327740
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCS(=O)(=O)c1ccc(N2CCCC2)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H18N4O5S/c1-28(26,27)13-5-4-10(21-6-2-3-7-21)8-12(13)22-14(23)9-11-15(16(22)19)18(25)20-17(11)24/h4-5,8-9H,2-3,6-7,19H2,1H3,(H,20,24,25)
InChIKeyKFIBINNMSMJHOG-UHFFFAOYSA-N
XLogP0.31
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328608
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689
4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330091
4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329516
4-amino-5-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329456
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
CID 169330823
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328100
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
CID 169331497

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327740) is 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CS(=O)(=O)c1ccc(N2CCCC2)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is KFIBINNMSMJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-28(26,27)13-5-4-10(21-6-2-3-7-21)8-12(13)22-14(23)9-11-15(16(22)19)18(25)20-17(11)24/h4-5,8-9H,2-3,6-7,19H2,1H3,(H,20,24,25).
What are the key properties of 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 402.43 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).