(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C22H24ClN3O4 — CID 98355146

IUPAC(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1
InChIInChI=1S/C22H24ClN3O4/c1-25(2)10-5-11-26-19(14-6-4-9-24-13-14)18(21(28)22(26)29)20(27)16-12-15(23)7-8-17(16)30-3/h4,6-9,12-13,19,27H,5,10-11H2,1-3H3/b20-18+/t19-/m1/s1
InChIKeyLRFYMRUAJBHPPZ-LFVOPCPISA-N
MW429.90 g/mol
LogP3.12
Rot. Bonds7

About (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 98355146) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID98355146
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1
InChIInChI=1S/C22H24ClN3O4/c1-25(2)10-5-11-26-19(14-6-4-9-24-13-14)18(21(28)22(26)29)20(27)16-12-15(23)7-8-17(16)30-3/h4,6-9,12-13,19,27H,5,10-11H2,1-3H3/b20-18+/t19-/m1/s1
InChIKeyLRFYMRUAJBHPPZ-LFVOPCPISA-N
XLogP3.12
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.12
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

(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358602
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631212
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108581684
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837442
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1081854
(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634819
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636549
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634720
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631487
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447536

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 98355146) is (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1.
What is the InChIKey of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is LRFYMRUAJBHPPZ-LFVOPCPISA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-25(2)10-5-11-26-19(14-6-4-9-24-13-14)18(21(28)22(26)29)20(27)16-12-15(23)7-8-17(16)30-3/h4,6-9,12-13,19,27H,5,10-11H2,1-3H3/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 429.90 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98355146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).