(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride

C21H23ClN2O4 — CID 90485797

IUPAC(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN)C2c2ccccc2)cc1.Cl
InChIInChI=1S/C21H22N2O4.ClH/c1-27-16-10-8-15(9-11-16)19(24)17-18(14-6-3-2-4-7-14)23(13-5-12-22)21(26)20(17)25;/h2-4,6-11,18,24H,5,12-13,22H2,1H3;1H/b19-17-;
InChIKeyISZFNKSPIRYXSB-HGMLFDQWSA-N
MW402.88 g/mol
LogP2.89
Rot. Bonds6

About (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride

(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride (PubChem CID 90485797) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride.

Molecular Properties

Compound Name(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride
PubChem CID90485797
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN)C2c2ccccc2)cc1.Cl
InChIInChI=1S/C21H22N2O4.ClH/c1-27-16-10-8-15(9-11-16)19(24)17-18(14-6-3-2-4-7-14)23(13-5-12-22)21(26)20(17)25;/h2-4,6-11,18,24H,5,12-13,22H2,1H3;1H/b19-17-;
InChIKeyISZFNKSPIRYXSB-HGMLFDQWSA-N
XLogP2.89
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6243946
(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 57401712
3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium
CID 7307591
(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 95166833
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5178963
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 1283649
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride?
The IUPAC name of (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride (CID 90485797) is (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride.
What is the SMILES notation for (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride?
The canonical SMILES for (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN)C2c2ccccc2)cc1.Cl.
What is the InChIKey of (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride?
The InChIKey is ISZFNKSPIRYXSB-HGMLFDQWSA-N. The full InChI is InChI=1S/C21H22N2O4.ClH/c1-27-16-10-8-15(9-11-16)19(24)17-18(14-6-3-2-4-7-14)23(13-5-12-22)21(26)20(17)25;/h2-4,6-11,18,24H,5,12-13,22H2,1H3;1H/b19-17-;.
What are the key properties of (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride?
(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride is sourced from PubChem (CID 90485797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).