(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H31N3O4 — CID 1162198

IUPAC(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1
InChIInChI=1S/C25H31N3O4/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(29)21-22(18-7-6-10-26-14-18)28(12-11-27(4)5)25(31)24(21)30/h6-10,13-14,16,22,29H,11-12,15H2,1-5H3/t22-/m1/s1
InChIKeyYFRSFMGQKCGBTK-JOCHJYFZSA-N
MW437.54 g/mol
LogP3.41
Rot. Bonds8

About (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1162198) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1162198
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1
InChIInChI=1S/C25H31N3O4/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(29)21-22(18-7-6-10-26-14-18)28(12-11-27(4)5)25(31)24(21)30/h6-10,13-14,16,22,29H,11-12,15H2,1-5H3/t22-/m1/s1
InChIKeyYFRSFMGQKCGBTK-JOCHJYFZSA-N
XLogP3.41
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27290940
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98287026
(4E,5R)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98367281
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98377417
2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971940
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98287133
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4237154
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694170
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837181
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98286971
1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3718111
(4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98286907

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 1162198) is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1.
What is the InChIKey of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YFRSFMGQKCGBTK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(29)21-22(18-7-6-10-26-14-18)28(12-11-27(4)5)25(31)24(21)30/h6-10,13-14,16,22,29H,11-12,15H2,1-5H3/t22-/m1/s1.
What are the key properties of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1162198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).