(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C23H27N3O5 — CID 7562213

IUPAC(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc([C@@H]2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1OC
InChIInChI=1S/C23H27N3O5/c1-25(2)13-6-14-26-19(16-7-5-8-17(30-3)22(16)31-4)18(21(28)23(26)29)20(27)15-9-11-24-12-10-15/h5,7-12,19,27H,6,13-14H2,1-4H3/t19-/m1/s1
InChIKeyYLVGBXTXPQJODZ-LJQANCHMSA-N
MW425.49 g/mol
LogP2.47
Rot. Bonds8

About (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 7562213) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID7562213
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc([C@@H]2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1OC
InChIInChI=1S/C23H27N3O5/c1-25(2)13-6-14-26-19(16-7-5-8-17(30-3)22(16)31-4)18(21(28)23(26)29)20(27)15-9-11-24-12-10-15/h5,7-12,19,27H,6,13-14H2,1-4H3/t19-/m1/s1
InChIKeyYLVGBXTXPQJODZ-LJQANCHMSA-N
XLogP2.47
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40578551
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 28819076
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580425
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3822899
(4Z,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6989165
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98379273
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40589912
(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
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6221021
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614609

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 7562213) is (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is COc1cccc([C@@H]2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1OC.
What is the InChIKey of (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YLVGBXTXPQJODZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-25(2)13-6-14-26-19(16-7-5-8-17(30-3)22(16)31-4)18(21(28)23(26)29)20(27)15-9-11-24-12-10-15/h5,7-12,19,27H,6,13-14H2,1-4H3/t19-/m1/s1.
What are the key properties of (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 425.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 7562213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).