(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H24N6O3 — CID 171577495

IUPAC(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cnc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C24H24N6O3/c1-28-13-25-21(22(28)16-10-26-30(12-16)17-3-2-4-17)14-5-6-18-15(9-14)11-29(24(18)33)19-7-8-20(31)27-23(19)32/h5-6,9-10,12-13,17,19H,2-4,7-8,11H2,1H3,(H,27,31,32)/t19-/m0/s1
InChIKeyPNPAODIMFZUSGG-IBGZPJMESA-N
MW444.50 g/mol
LogP2.44
Rot. Bonds4

About (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577495) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577495
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cnc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C24H24N6O3/c1-28-13-25-21(22(28)16-10-26-30(12-16)17-3-2-4-17)14-5-6-18-15(9-14)11-29(24(18)33)19-7-8-20(31)27-23(19)32/h5-6,9-10,12-13,17,19H,2-4,7-8,11H2,1H3,(H,27,31,32)/t19-/m0/s1
InChIKeyPNPAODIMFZUSGG-IBGZPJMESA-N
XLogP2.44
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075476
(3S)-3-[6-[5-(1-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577498
(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-[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-[4-(difluoromethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075670
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
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
3-[6-[5-(2-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075712
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-[1-methyl-5-(3-piperidin-1-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075129
3-[6-[5-(2,5-dimethylthiophen-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075609

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577495) is (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cnc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1cnn(C2CCC2)c1.
What is the InChIKey of (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PNPAODIMFZUSGG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N6O3/c1-28-13-25-21(22(28)16-10-26-30(12-16)17-3-2-4-17)14-5-6-18-15(9-14)11-29(24(18)33)19-7-8-20(31)27-23(19)32/h5-6,9-10,12-13,17,19H,2-4,7-8,11H2,1H3,(H,27,31,32)/t19-/m0/s1.
What are the key properties of (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 444.50 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).