2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride

C21H24ClN3O4 — CID 162171387

IUPAC2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride
SMILESC.Cl.O=C([C@@H]([C@@H](O)c1ccncc1)N1C(=O)c2ccccc2C1=O)N1CCCC1
InChIInChI=1S/C20H19N3O4.CH4.ClH/c24-17(13-7-9-21-10-8-13)16(20(27)22-11-3-4-12-22)23-18(25)14-5-1-2-6-15(14)19(23)26;;/h1-2,5-10,16-17,24H,3-4,11-12H2;1H4;1H/t16-,17+;;/m1../s1
InChIKeyMRRHVMLRFOMTDJ-LWPKXAGOSA-N
MW417.89 g/mol
LogP2.46
Rot. Bonds4

About 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride

2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride (PubChem CID 162171387) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride
PubChem CID162171387
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride
SMILESC.Cl.O=C([C@@H]([C@@H](O)c1ccncc1)N1C(=O)c2ccccc2C1=O)N1CCCC1
InChIInChI=1S/C20H19N3O4.CH4.ClH/c24-17(13-7-9-21-10-8-13)16(20(27)22-11-3-4-12-22)23-18(25)14-5-1-2-6-15(14)19(23)26;;/h1-2,5-10,16-17,24H,3-4,11-12H2;1H4;1H/t16-,17+;;/m1../s1
InChIKeyMRRHVMLRFOMTDJ-LWPKXAGOSA-N
XLogP2.46
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride 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

2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione
CID 59202005
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
CID 158733904
N-[(2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 70894299
2-(benzylamino)-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;dihydrochloride
CID 68956648
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanamide
CID 101037296
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride (CID 162171387) is 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride is C.Cl.O=C([C@@H]([C@@H](O)c1ccncc1)N1C(=O)c2ccccc2C1=O)N1CCCC1.
What is the InChIKey of 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride?
The InChIKey is MRRHVMLRFOMTDJ-LWPKXAGOSA-N. The full InChI is InChI=1S/C20H19N3O4.CH4.ClH/c24-17(13-7-9-21-10-8-13)16(20(27)22-11-3-4-12-22)23-18(25)14-5-1-2-6-15(14)19(23)26;;/h1-2,5-10,16-17,24H,3-4,11-12H2;1H4;1H/t16-,17+;;/m1../s1.
What are the key properties of 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride?
2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]isoindole-1,3-dione;methane;hydrochloride is sourced from PubChem (CID 162171387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).