(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C21H23N3O5 — CID 28837181

IUPAC(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(O)c1
InChIInChI=1S/C21H23N3O5/c1-23(2)9-10-24-18(13-5-4-8-22-12-13)17(20(27)21(24)28)19(26)15-7-6-14(29-3)11-16(15)25/h4-8,11-12,18,25-26H,9-10H2,1-3H3/t18-/m0/s1
InChIKeyWKANTNANDGACPC-SFHVURJKSA-N
MW397.43 g/mol
LogP1.78
Rot. Bonds6

About (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 28837181) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID28837181
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(O)c1
InChIInChI=1S/C21H23N3O5/c1-23(2)9-10-24-18(13-5-4-8-22-12-13)17(20(27)21(24)28)19(26)15-7-6-14(29-3)11-16(15)25/h4-8,11-12,18,25-26H,9-10H2,1-3H3/t18-/m0/s1
InChIKeyWKANTNANDGACPC-SFHVURJKSA-N
XLogP1.78
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837442
(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358602
(5S)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28837197
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 28837446
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 42956197
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98377417
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1081854
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1162198
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648326
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 73264006
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 42955355
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 28837181) is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(O)c1.
What is the InChIKey of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is WKANTNANDGACPC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-23(2)9-10-24-18(13-5-4-8-22-12-13)17(20(27)21(24)28)19(26)15-7-6-14(29-3)11-16(15)25/h4-8,11-12,18,25-26H,9-10H2,1-3H3/t18-/m0/s1.
What are the key properties of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 397.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 28837181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).