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

C22H25N3O4 — CID 1081854

IUPAC(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1
InChIInChI=1S/C22H25N3O4/c1-24(2)11-6-12-25-19(16-8-5-10-23-14-16)18(21(27)22(25)28)20(26)15-7-4-9-17(13-15)29-3/h4-5,7-10,13-14,19,26H,6,11-12H2,1-3H3/t19-/m0/s1
InChIKeyIOBYKEWSHYWCSZ-IBGZPJMESA-N
MW395.46 g/mol
LogP2.46
Rot. Bonds7

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

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1081854) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1081854
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1
InChIInChI=1S/C22H25N3O4/c1-24(2)11-6-12-25-19(16-8-5-10-23-14-16)18(21(27)22(25)28)20(26)15-7-4-9-17(13-15)29-3/h4-5,7-10,13-14,19,26H,6,11-12H2,1-3H3/t19-/m0/s1
InChIKeyIOBYKEWSHYWCSZ-IBGZPJMESA-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

(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358602
3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6964370
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5389766
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98376072
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837442
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6279440
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938517
5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4241055
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272792
1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153168
(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 (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 1081854) is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1.
What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is IOBYKEWSHYWCSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-24(2)11-6-12-25-19(16-8-5-10-23-14-16)18(21(27)22(25)28)20(26)15-7-4-9-17(13-15)29-3/h4-5,7-10,13-14,19,26H,6,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-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 (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1081854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).