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

C25H30N2O4 — CID 1167791

IUPAC(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C
InChIInChI=1S/C25H30N2O4/c1-16-7-9-18(10-8-16)22-21(23(28)19-11-12-20(31-5)17(2)15-19)24(29)25(30)27(22)14-6-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3/t22-/m0/s1
InChIKeyVJUQQUCZZOGVMU-QFIPXVFZSA-N
MW422.53 g/mol
LogP3.69
Rot. Bonds7

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

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 1167791) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID1167791
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C
InChIInChI=1S/C25H30N2O4/c1-16-7-9-18(10-8-16)22-21(23(28)19-11-12-20(31-5)17(2)15-19)24(29)25(30)27(22)14-6-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3/t22-/m0/s1
InChIKeyVJUQQUCZZOGVMU-QFIPXVFZSA-N
XLogP3.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3148633
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167875
(4E,5R)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98317812
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1167887
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3148657
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2917471
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1155305
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98323804
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2908879
5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 2917582
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167895
(4E)-5-(4-butoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6135416

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 1167791) is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C.
What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is VJUQQUCZZOGVMU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-7-9-18(10-8-16)22-21(23(28)19-11-12-20(31-5)17(2)15-19)24(29)25(30)27(22)14-6-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3/t22-/m0/s1.
What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 422.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1167791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).