(5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C28H32N2O10 — CID 98085420

About (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98085420) has the molecular formula C28H32N2O10 and a molecular weight of 556.57 g/mol. Its IUPAC name is (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98085420
• Molecular Formula: C28H32N2O10
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.21
• IUPAC Name: (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc1OC
• InChI: InChI=1S/C28H32N2O10/c1-34-18-6-5-16(13-19(18)35-2)23(31)21-22(17-14-20(36-3)26-27(25(17)37-4)40-15-39-26)30(28(33)24(21)32)8-7-29-9-11-38-12-10-29/h5-6,13-14,22,31H,7-12,15H2,1-4H3/t22-/m0/s1
• InChIKey: HWCXSUQBFIRSCQ-QFIPXVFZSA-N
• XLogP: 2.20
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98085420) is (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc1OC.

What is the InChIKey of (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is HWCXSUQBFIRSCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N2O10/c1-34-18-6-5-16(13-19(18)35-2)23(31)21-22(17-14-20(36-3)26-27(25(17)37-4)40-15-39-26)30(28(33)24(21)32)8-7-29-9-11-38-12-10-29/h5-6,13-14,22,31H,7-12,15H2,1-4H3/t22-/m0/s1.

What are the key properties of (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 556.57 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98085420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).