(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

C25H30Cl2N4O4 — CID 136780588

IUPAC(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
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1
InChIInChI=1S/C25H30Cl2N4O4/c1-25(2)13-21(32)17(22(33)14-25)15-28-5-6-29-7-9-30(10-8-29)20-12-23(34)31(24(20)35)16-3-4-18(26)19(27)11-16/h3-4,11,15,20,32H,5-10,12-14H2,1-2H3/b28-15+/t20-/m0/s1
InChIKeyOIGWNJHBPGIJOX-LDWYRGJHSA-N
MW521.45 g/mol
LogP3.51
Rot. Bonds6

About (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

(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 (PubChem CID 136780588) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136780588
Molecular FormulaC25H30Cl2N4O4
Molecular Weight521.45 g/mol
Exact Mass520.16
IUPAC Name(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
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1
InChIInChI=1S/C25H30Cl2N4O4/c1-25(2)13-21(32)17(22(33)14-25)15-28-5-6-29-7-9-30(10-8-29)20-12-23(34)31(24(20)35)16-3-4-18(26)19(27)11-16/h3-4,11,15,20,32H,5-10,12-14H2,1-2H3/b28-15+/t20-/m0/s1
InChIKeyOIGWNJHBPGIJOX-LDWYRGJHSA-N
XLogP3.51
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-hexoxyphenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 136780591
(3S)-1-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 683224
(3R)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 99935790
3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135406178
1-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 5184417
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
CID 146459612
1-(3-chlorophenyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2949652
(3R)-1-(3,4-dichlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2085480
1-(4-ethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 43844144
1-(3,4-dichlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 4966397
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(=O)C(/C=N/CCN2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1.
What is the InChIKey of (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?
The InChIKey is OIGWNJHBPGIJOX-LDWYRGJHSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4/c1-25(2)13-21(32)17(22(33)14-25)15-28-5-6-29-7-9-30(10-8-29)20-12-23(34)31(24(20)35)16-3-4-18(26)19(27)11-16/h3-4,11,15,20,32H,5-10,12-14H2,1-2H3/b28-15+/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136780588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).