(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C24H28N2O3 — CID 1155305

IUPAC(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N2O3/c1-16-6-10-18(11-7-16)21-20(22(27)19-12-8-17(2)9-13-19)23(28)24(29)26(21)15-5-14-25(3)4/h6-13,21,27H,5,14-15H2,1-4H3/t21-/m0/s1
InChIKeyRMINPJJNSOXGHQ-NRFANRHFSA-N
MW392.50 g/mol
LogP3.68
Rot. Bonds6

About (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 1155305) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID1155305
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N2O3/c1-16-6-10-18(11-7-16)21-20(22(27)19-12-8-17(2)9-13-19)23(28)24(29)26(21)15-5-14-25(3)4/h6-13,21,27H,5,14-15H2,1-4H3/t21-/m0/s1
InChIKeyRMINPJJNSOXGHQ-NRFANRHFSA-N
XLogP3.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5R)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1050151
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2908879
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1281527
4-[[(2R)-1-[3-(dimethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 28557837
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1167791
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7182438
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617529
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 42956186
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2908223
1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4698696
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324996
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324995

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 1155305) is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RMINPJJNSOXGHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-6-10-18(11-7-16)21-20(22(27)19-12-8-17(2)9-13-19)23(28)24(29)26(21)15-5-14-25(3)4/h6-13,21,27H,5,14-15H2,1-4H3/t21-/m0/s1.
What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 392.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1155305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).