5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C32H40FN3O8 — CID 139646713

About 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139646713) has the molecular formula C32H40FN3O8 and a molecular weight of 613.68 g/mol. Its IUPAC name is 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 139646713
• Molecular Formula: C32H40FN3O8
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.28
• IUPAC Name: 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCOC(=O)NCCNCC(O)COc2ccccc2)C1c1cccc(F)c1
• InChI: InChI=1S/C32H40FN3O8/c1-21-27(30(38)41-3)29(23-10-9-11-24(33)18-23)28(22(2)36-21)31(39)42-16-7-8-17-43-32(40)35-15-14-34-19-25(37)20-44-26-12-5-4-6-13-26/h4-6,9-13,18,25,29,34,36-37H,7-8,14-17,19-20H2,1-3H3,(H,35,40)
• InChIKey: NHBMEUNYPZOWJM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 144.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 139646713) is 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCOC(=O)NCCNCC(O)COc2ccccc2)C1c1cccc(F)c1.

What is the InChIKey of 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is NHBMEUNYPZOWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O8/c1-21-27(30(38)41-3)29(23-10-9-11-24(33)18-23)28(22(2)36-21)31(39)42-16-7-8-17-43-32(40)35-15-14-34-19-25(37)20-44-26-12-5-4-6-13-26/h4-6,9-13,18,25,29,34,36-37H,7-8,14-17,19-20H2,1-3H3,(H,35,40).

What are the key properties of 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 613.68 g/mol, XLogP of 3.31, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139646713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).