4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C19H21N5O6S — CID 169327247

IUPAC4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(S(=O)(=O)N3CCN(CCO)CC3)cc1)C(=O)NC2=O
InChIInChI=1S/C19H21N5O6S/c20-17-16-14(18(27)21-19(16)28)11-15(26)24(17)12-1-3-13(4-2-12)31(29,30)23-7-5-22(6-8-23)9-10-25/h1-4,11,25H,5-10,20H2,(H,21,27,28)
InChIKeyPDMIVULVOSWYQC-UHFFFAOYSA-N
MW447.47 g/mol
LogP-1.40
Rot. Bonds5

About 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327247) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327247
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(S(=O)(=O)N3CCN(CCO)CC3)cc1)C(=O)NC2=O
InChIInChI=1S/C19H21N5O6S/c20-17-16-14(18(27)21-19(16)28)11-15(26)24(17)12-1-3-13(4-2-12)31(29,30)23-7-5-22(6-8-23)9-10-25/h1-4,11,25H,5-10,20H2,(H,21,27,28)
InChIKeyPDMIVULVOSWYQC-UHFFFAOYSA-N
XLogP-1.40
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 168512153
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
2-[4-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperazin-1-yl]ethanol
CID 63288121
ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
CID 169329409
4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328735
[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea
CID 169356209
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329874

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327247) is 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(S(=O)(=O)N3CCN(CCO)CC3)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PDMIVULVOSWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c20-17-16-14(18(27)21-19(16)28)11-15(26)24(17)12-1-3-13(4-2-12)31(29,30)23-7-5-22(6-8-23)9-10-25/h1-4,11,25H,5-10,20H2,(H,21,27,28).
What are the key properties of 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 447.47 g/mol, XLogP of -1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).