(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H25N3O4 — CID 1082088

IUPAC(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1
InChIInChI=1S/C22H25N3O4/c1-4-29-17-7-5-6-16(14-17)20(26)18-19(15-8-10-23-11-9-15)25(13-12-24(2)3)22(28)21(18)27/h5-11,14,19,26H,4,12-13H2,1-3H3/t19-/m1/s1
InChIKeyLSVZCDWFUNQUQO-LJQANCHMSA-N
MW395.46 g/mol
LogP2.46
Rot. Bonds7

About (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 1082088) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID1082088
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1
InChIInChI=1S/C22H25N3O4/c1-4-29-17-7-5-6-16(14-17)20(26)18-19(15-8-10-23-11-9-15)25(13-12-24(2)3)22(28)21(18)27/h5-11,14,19,26H,4,12-13H2,1-3H3/t19-/m1/s1
InChIKeyLSVZCDWFUNQUQO-LJQANCHMSA-N
XLogP2.46
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.46
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

1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153168
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 5117157
(4E,5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7098184
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634769
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153184
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6170541
(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6120901
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585390
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272792
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2940894
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614725
(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6120842

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 1082088) is (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1.
What is the InChIKey of (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is LSVZCDWFUNQUQO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-29-17-7-5-6-16(14-17)20(26)18-19(15-8-10-23-11-9-15)25(13-12-24(2)3)22(28)21(18)27/h5-11,14,19,26H,4,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of (5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 395.46 g/mol, XLogP of 2.46, 7 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-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1082088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).