4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H22N4O5S — CID 169328608

IUPAC4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC1CCCN(c2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)ccc2S(C)(=O)=O)C1
InChIInChI=1S/C20H22N4O5S/c1-11-4-3-7-23(10-11)14-8-12(5-6-15(14)30(2,28)29)24-16(25)9-13-17(18(24)21)20(27)22-19(13)26/h5-6,8-9,11H,3-4,7,10,21H2,1-2H3,(H,22,26,27)
InChIKeyPXHUNQIGWWXNHT-UHFFFAOYSA-N
MW430.49 g/mol
LogP0.94
Rot. Bonds3

About 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328608) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328608
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC1CCCN(c2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)ccc2S(C)(=O)=O)C1
InChIInChI=1S/C20H22N4O5S/c1-11-4-3-7-23(10-11)14-8-12(5-6-15(14)30(2,28)29)24-16(25)9-13-17(18(24)21)20(27)22-19(13)26/h5-6,8-9,11H,3-4,7,10,21H2,1-2H3,(H,22,26,27)
InChIKeyPXHUNQIGWWXNHT-UHFFFAOYSA-N
XLogP0.94
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327740
4-amino-5-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329456
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
CID 169330823
4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329516
4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330091
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
CID 17408554
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
CID 169331497
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzenesulfonamide
CID 169329629
ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
CID 169329409
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329977

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328608) is 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CC1CCCN(c2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)ccc2S(C)(=O)=O)C1.
What is the InChIKey of 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PXHUNQIGWWXNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-11-4-3-7-23(10-11)14-8-12(5-6-15(14)30(2,28)29)24-16(25)9-13-17(18(24)21)20(27)22-19(13)26/h5-6,8-9,11H,3-4,7,10,21H2,1-2H3,(H,22,26,27).
What are the key properties of 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 430.49 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).