3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H22N4O4 — CID 171577537

IUPAC3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1C1CCOC1
InChIInChI=1S/C21H22N4O4/c1-24-11-22-18(19(24)13-6-7-29-10-13)12-2-3-15-14(8-12)9-25(21(15)28)16-4-5-17(26)23-20(16)27/h2-3,8,11,13,16H,4-7,9-10H2,1H3,(H,23,26,27)
InChIKeyKALGEQGZEQCMPQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.35
Rot. Bonds3

About 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577537) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577537
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1C1CCOC1
InChIInChI=1S/C21H22N4O4/c1-24-11-22-18(19(24)13-6-7-29-10-13)12-2-3-15-14(8-12)9-25(21(15)28)16-4-5-17(26)23-20(16)27/h2-3,8,11,13,16H,4-7,9-10H2,1H3,(H,23,26,27)
InChIKeyKALGEQGZEQCMPQ-UHFFFAOYSA-N
XLogP1.35
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-methyl-5-(4-propan-2-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075168
3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577392
3-[6-[5-(2-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075712
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075670
3-[6-[5-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577678
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
(3S)-3-[6-[1-methyl-5-(1,2-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577658
3-[6-[5-(2,5-dimethylthiophen-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075609
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
3-[6-[5-(5-chloro-2-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075063
3-[6-(5-cyclopentyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075153
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577537) is 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1C1CCOC1.
What is the InChIKey of 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KALGEQGZEQCMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-11-22-18(19(24)13-6-7-29-10-13)12-2-3-15-14(8-12)9-25(21(15)28)16-4-5-17(26)23-20(16)27/h2-3,8,11,13,16H,4-7,9-10H2,1H3,(H,23,26,27).
What are the key properties of 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 394.43 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-methyl-5-(oxolan-3-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).