(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H27N3O6 — CID 1236743

IUPAC(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC
InChIInChI=1S/C24H27N3O6/c1-31-18-6-5-16(14-19(18)32-2)22(28)20-21(17-4-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-33-13-11-26/h3-7,14-15,21,28H,8-13H2,1-2H3/t21-/m1/s1
InChIKeyPMYAJHNPUCJBJP-OAQYLSRUSA-N
MW453.50 g/mol
LogP1.85
Rot. Bonds7

About (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1236743) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1236743
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC
InChIInChI=1S/C24H27N3O6/c1-31-18-6-5-16(14-19(18)32-2)22(28)20-21(17-4-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-33-13-11-26/h3-7,14-15,21,28H,8-13H2,1-2H3/t21-/m1/s1
InChIKeyPMYAJHNPUCJBJP-OAQYLSRUSA-N
XLogP1.85
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6305756
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1168407
(4E,5S)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98353950
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6398917
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1496410
(5S)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28699161
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 73260554
4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4045791
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5441483
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 91973023
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6494176
5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3389689

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 1236743) is (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC.
What is the InChIKey of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is PMYAJHNPUCJBJP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-31-18-6-5-16(14-19(18)32-2)22(28)20-21(17-4-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-33-13-11-26/h3-7,14-15,21,28H,8-13H2,1-2H3/t21-/m1/s1.
What are the key properties of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 453.50 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1236743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).