(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C30H38N2O5 — CID 41040189

About (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 41040189) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 41040189
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1
• InChI: InChI=1S/C30H38N2O5/c1-19(2)12-15-36-24-9-6-8-21(18-24)27-26(29(34)30(35)32(27)14-7-13-31(4)5)28(33)22-10-11-25-23(17-22)16-20(3)37-25/h6,8-11,17-20,27,33H,7,12-16H2,1-5H3/t20-,27-/m1/s1
• InChIKey: DJCKWENRKWZTSS-NFQMXDRXSA-N
• XLogP: 4.81
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 41040189) is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CC(C)CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1.

What is the InChIKey of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is DJCKWENRKWZTSS-NFQMXDRXSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-19(2)12-15-36-24-9-6-8-21(18-24)27-26(29(34)30(35)32(27)14-7-13-31(4)5)28(33)22-10-11-25-23(17-22)16-20(3)37-25/h6,8-11,17-20,27,33H,7,12-16H2,1-5H3/t20-,27-/m1/s1.

What are the key properties of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 506.64 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 41040189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).