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

C27H31N3O3 — CID 42467134

IUPAC4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESC/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1
InChIInChI=1S/C27H31N3O3/c1-20(17-21-7-3-2-4-8-21)18-28-12-14-29(15-13-28)24-11-5-10-23-25(24)27(32)30(26(23)31)19-22-9-6-16-33-22/h2-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,1H3/b20-17+/t22-/m0/s1
InChIKeyNYYQLOLVVOHSGQ-YDPLAMGBSA-N
MW445.56 g/mol
LogP3.69
Rot. Bonds6

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

4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 42467134) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
PubChem CID42467134
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESC/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1
InChIInChI=1S/C27H31N3O3/c1-20(17-21-7-3-2-4-8-21)18-28-12-14-29(15-13-28)24-11-5-10-23-25(24)27(32)30(26(23)31)19-22-9-6-16-33-22/h2-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,1H3/b20-17+/t22-/m0/s1
InChIKeyNYYQLOLVVOHSGQ-YDPLAMGBSA-N
XLogP3.69
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione
CID 56853773
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42436207
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198
(3S)-1-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 42472503
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (CID 42467134) is 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1.
What is the InChIKey of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is NYYQLOLVVOHSGQ-YDPLAMGBSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(17-21-7-3-2-4-8-21)18-28-12-14-29(15-13-28)24-11-5-10-23-25(24)27(32)30(26(23)31)19-22-9-6-16-33-22/h2-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,1H3/b20-17+/t22-/m0/s1.
What are the key properties of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 445.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 42467134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).