4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione

C21H25N3O4 — CID 59940987

IUPAC4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)C2=O
InChIInChI=1S/C21H25N3O4/c1-14-6-4-7-15-18(14)21(28)24(19(15)26)13-9-17(25)23-12-5-8-16(23)20(27)22-10-2-3-11-22/h4,6-7,16H,2-3,5,8-13H2,1H3/t16-/m0/s1
InChIKeyJOJSJUGGWHCXPG-INIZCTEOSA-N
MW383.45 g/mol
LogP1.59
Rot. Bonds4

About 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione

4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 59940987) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
PubChem CID59940987
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)C2=O
InChIInChI=1S/C21H25N3O4/c1-14-6-4-7-15-18(14)21(28)24(19(15)26)13-9-17(25)23-12-5-8-16(23)20(27)22-10-2-3-11-22/h4,6-7,16H,2-3,5,8-13H2,1H3/t16-/m0/s1
InChIKeyJOJSJUGGWHCXPG-INIZCTEOSA-N
XLogP1.59
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione (CID 59940987) is 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione is Cc1cccc2c1C(=O)N(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)C2=O.
What is the InChIKey of 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is JOJSJUGGWHCXPG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-6-4-7-15-18(14)21(28)24(19(15)26)13-9-17(25)23-12-5-8-16(23)20(27)22-10-2-3-11-22/h4,6-7,16H,2-3,5,8-13H2,1H3/t16-/m0/s1.
What are the key properties of 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione?
4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 59940987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).