(3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione

C31H44N4O5 — CID 136780591

IUPAC(3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC/N=C/C4=C(O)CC(C)(C)CC4=O)CC3)C2=O)cc1
InChIInChI=1S/C31H44N4O5/c1-4-5-6-7-18-40-24-10-8-23(9-11-24)35-29(38)19-26(30(35)39)34-16-14-33(15-17-34)13-12-32-22-25-27(36)20-31(2,3)21-28(25)37/h8-11,22,26,36H,4-7,12-21H2,1-3H3/b32-22+/t26-/m0/s1
InChIKeyPGVHHZWOTRIJGE-CSWQPERPSA-N
MW552.72 g/mol
LogP4.17
Rot. Bonds12

About (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 136780591) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID136780591
Molecular FormulaC31H44N4O5
Molecular Weight552.72 g/mol
Exact Mass552.33
IUPAC Name(3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC/N=C/C4=C(O)CC(C)(C)CC4=O)CC3)C2=O)cc1
InChIInChI=1S/C31H44N4O5/c1-4-5-6-7-18-40-24-10-8-23(9-11-24)35-29(38)19-26(30(35)39)34-16-14-33(15-17-34)13-12-32-22-25-27(36)20-31(2,3)21-28(25)37/h8-11,22,26,36H,4-7,12-21H2,1-3H3/b32-22+/t26-/m0/s1
InChIKeyPGVHHZWOTRIJGE-CSWQPERPSA-N
XLogP4.17
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(3,4-dichlorophenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 136780588
(3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 136778228
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
1-(4-ethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2840525
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 136780591) is (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione is CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC/N=C/C4=C(O)CC(C)(C)CC4=O)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is PGVHHZWOTRIJGE-CSWQPERPSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-4-5-6-7-18-40-24-10-8-23(9-11-24)35-29(38)19-26(30(35)39)34-16-14-33(15-17-34)13-12-32-22-25-27(36)20-31(2,3)21-28(25)37/h8-11,22,26,36H,4-7,12-21H2,1-3H3/b32-22+/t26-/m0/s1.
What are the key properties of (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 552.72 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 136780591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).