(5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C27H30N2O8 — CID 97037833

About (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 97037833) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 97037833
• Molecular Formula: C27H30N2O8
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1
• InChI: InChI=1S/C27H30N2O8/c1-33-17-8-6-7-16(13-17)22(30)20-21(29(27(32)23(20)31)12-11-28-9-4-5-10-28)18-14-19(34-2)25-26(24(18)35-3)37-15-36-25/h6-8,13-14,21,30H,4-5,9-12,15H2,1-3H3/t21-/m0/s1
• InChIKey: KJARNRZTCGQUAX-NRFANRHFSA-N
• XLogP: 2.96
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 97037833) is (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1.

What is the InChIKey of (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is KJARNRZTCGQUAX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-33-17-8-6-7-16(13-17)22(30)20-21(29(27(32)23(20)31)12-11-28-9-4-5-10-28)18-14-19(34-2)25-26(24(18)35-3)37-15-36-25/h6-8,13-14,21,30H,4-5,9-12,15H2,1-3H3/t21-/m0/s1.

What are the key properties of (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

(5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 510.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 97037833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).