[3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate

C43H57N3O9 — CID 123869012

About [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate (PubChem CID 123869012) has the molecular formula C43H57N3O9 and a molecular weight of 759.94 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate
• PubChem CID: 123869012
• Molecular Formula: C43H57N3O9
• Molecular Weight: 759.94 g/mol
• Exact Mass: 759.41
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate
• SMILES: [H]/N=C(/C(CC(=C)C)c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1
• InChI: InChI=1S/C43H57N3O9/c1-29(2)24-34(32-27-39(50-5)41(52-7)40(28-32)51-6)42(44)46-17-9-12-35(46)43(47)55-36(15-13-30-14-16-37(48-3)38(25-30)49-4)31-10-8-11-33(26-31)54-23-20-45-18-21-53-22-19-45/h8,10-11,14,16,25-28,34-36,44H,1,9,12-13,15,17-24H2,2-7H3/b44-42-
• InChIKey: LHWRODOQKZAOSS-ZPVUEIJOSA-N
• XLogP: 6.85
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.94
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate (CID 123869012) is [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate is [H]/N=C(/C(CC(=C)C)c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate?

The InChIKey is LHWRODOQKZAOSS-ZPVUEIJOSA-N. The full InChI is InChI=1S/C43H57N3O9/c1-29(2)24-34(32-27-39(50-5)41(52-7)40(28-32)51-6)42(44)46-17-9-12-35(46)43(47)55-36(15-13-30-14-16-37(48-3)38(25-30)49-4)31-10-8-11-33(26-31)54-23-20-45-18-21-53-22-19-45/h8,10-11,14,16,25-28,34-36,44H,1,9,12-13,15,17-24H2,2-7H3/b44-42-.

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate?

[3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate has a molecular weight of 759.94 g/mol, XLogP of 6.85, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-[4-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enimidoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123869012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).