(5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H28N2O7 — CID 41084820

About (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41084820) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 41084820
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC
• InChI: InChI=1S/C29H28N2O7/c1-3-35-21-9-7-19(14-23(21)36-4-2)26-25(27(32)20-8-10-22-24(15-20)38-13-12-37-22)28(33)29(34)31(26)17-18-6-5-11-30-16-18/h5-11,14-16,26,32H,3-4,12-13,17H2,1-2H3/t26-/m0/s1
• InChIKey: RWPIWIMIZKXAGD-SANMLTNESA-N
• XLogP: 4.27
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 41084820) is (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC.

What is the InChIKey of (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is RWPIWIMIZKXAGD-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O7/c1-3-35-21-9-7-19(14-23(21)36-4-2)26-25(27(32)20-8-10-22-24(15-20)38-13-12-37-22)28(33)29(34)31(26)17-18-6-5-11-30-16-18/h5-11,14-16,26,32H,3-4,12-13,17H2,1-2H3/t26-/m0/s1.

What are the key properties of (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 516.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41084820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).