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

C27H24N6O3 — CID 171577498

IUPAC(3S)-3-[6-[5-(1-benzylpyrazol-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(Cc2ccccc2)c1
InChIInChI=1S/C27H24N6O3/c1-31-16-28-24(25(31)20-12-29-32(14-20)13-17-5-3-2-4-6-17)18-7-8-21-19(11-18)15-33(27(21)36)22-9-10-23(34)30-26(22)35/h2-8,11-12,14,16,22H,9-10,13,15H2,1H3,(H,30,34,35)/t22-/m0/s1
InChIKeyLRZOEKAITSBAMR-QFIPXVFZSA-N
MW480.53 g/mol
LogP2.76
Rot. Bonds5

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

(3S)-3-[6-[5-(1-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577498) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is (3S)-3-[6-[5-(1-benzylpyrazol-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-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577498
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name(3S)-3-[6-[5-(1-benzylpyrazol-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(Cc2ccccc2)c1
InChIInChI=1S/C27H24N6O3/c1-31-16-28-24(25(31)20-12-29-32(14-20)13-17-5-3-2-4-6-17)18-7-8-21-19(11-18)15-33(27(21)36)22-9-10-23(34)30-26(22)35/h2-8,11-12,14,16,22H,9-10,13,15H2,1H3,(H,30,34,35)/t22-/m0/s1
InChIKeyLRZOEKAITSBAMR-QFIPXVFZSA-N
XLogP2.76
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.76
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

3-[6-[5-(2-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075712
(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577495
3-[6-[1-methyl-5-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075888
(3S)-3-[6-[1-methyl-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577514
3-[6-[5-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577678
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
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-(5-chloro-2-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075063
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-(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-benzylpyrazol-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-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577498) is (3S)-3-[6-[5-(1-benzylpyrazol-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-benzylpyrazol-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-benzylpyrazol-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(Cc2ccccc2)c1.
What is the InChIKey of (3S)-3-[6-[5-(1-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LRZOEKAITSBAMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-31-16-28-24(25(31)20-12-29-32(14-20)13-17-5-3-2-4-6-17)18-7-8-21-19(11-18)15-33(27(21)36)22-9-10-23(34)30-26(22)35/h2-8,11-12,14,16,22H,9-10,13,15H2,1H3,(H,30,34,35)/t22-/m0/s1.
What are the key properties of (3S)-3-[6-[5-(1-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[5-(1-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 480.53 g/mol, XLogP of 2.76, 5 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-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).