(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H31N3O6 — CID 28821586

About (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28821586) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 28821586
• Molecular Formula: C27H31N3O6
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CN(C)c1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1
• InChI: InChI=1S/C27H31N3O6/c1-28(2)20-6-3-18(4-7-20)24-23(25(31)19-5-8-21-22(17-19)36-16-15-35-21)26(32)27(33)30(24)10-9-29-11-13-34-14-12-29/h3-8,17,24,31H,9-16H2,1-2H3/t24-/m0/s1
• InChIKey: DVZREYFHHNXHPQ-DEOSSOPVSA-N
• XLogP: 2.28
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28821586) is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CN(C)c1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1.

What is the InChIKey of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is DVZREYFHHNXHPQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-28(2)20-6-3-18(4-7-20)24-23(25(31)19-5-8-21-22(17-19)36-16-15-35-21)26(32)27(33)30(24)10-9-29-11-13-34-14-12-29/h3-8,17,24,31H,9-16H2,1-2H3/t24-/m0/s1.

What are the key properties of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 493.56 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28821586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).