2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione

C27H29N5O2 — CID 56853773

IUPAC2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione
SMILESC/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(CCn2ccnc2)C3=O)CC1
InChIInChI=1S/C27H29N5O2/c1-21(18-22-6-3-2-4-7-22)19-29-12-15-31(16-13-29)24-9-5-8-23-25(24)27(34)32(26(23)33)17-14-30-11-10-28-20-30/h2-11,18,20H,12-17,19H2,1H3/b21-18+
InChIKeyGYEPTSJRKJGSFM-DYTRJAOYSA-N
MW455.56 g/mol
LogP3.40
Rot. Bonds7

About 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione

2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 56853773) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID56853773
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione
SMILESC/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(CCn2ccnc2)C3=O)CC1
InChIInChI=1S/C27H29N5O2/c1-21(18-22-6-3-2-4-7-22)19-29-12-15-31(16-13-29)24-9-5-8-23-25(24)27(34)32(26(23)33)17-14-30-11-10-28-20-30/h2-11,18,20H,12-17,19H2,1H3/b21-18+
InChIKeyGYEPTSJRKJGSFM-DYTRJAOYSA-N
XLogP3.40
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 74806078
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42467134
4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione
CID 45219847
3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one
CID 24969544
3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-prop-2-enylpyrazin-2-one
CID 24969545
1-[4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 74813973
4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75193018
1-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazine
CID 5333510
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid
CID 2903787
1-(2-methyl-3-phenylprop-2-enyl)-4-(1,2,4-triazol-1-yl)piperidine
CID 91941498
4-(4-acetylpiperazin-1-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 126464278

Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione (CID 56853773) is 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione is C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(CCn2ccnc2)C3=O)CC1.
What is the InChIKey of 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is GYEPTSJRKJGSFM-DYTRJAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-21(18-22-6-3-2-4-7-22)19-29-12-15-31(16-13-29)24-9-5-8-23-25(24)27(34)32(26(23)33)17-14-30-11-10-28-20-30/h2-11,18,20H,12-17,19H2,1H3/b21-18+.
What are the key properties of 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 455.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 56853773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).