5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C35H48N2O7 — CID 54013152

About 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54013152) has the molecular formula C35H48N2O7 and a molecular weight of 608.78 g/mol. Its IUPAC name is 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54013152
• Molecular Formula: C35H48N2O7
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.35
• IUPAC Name: 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCOc1ccccc1C1C(C(=O)OCCCCCCNCC(O)COc2ccccc2)=C(C)N=C(C)C1C(=O)OC
• InChI: InChI=1S/C35H48N2O7/c1-5-6-21-42-30-19-13-12-18-29(30)33-31(34(39)41-4)25(2)37-26(3)32(33)35(40)43-22-15-8-7-14-20-36-23-27(38)24-44-28-16-10-9-11-17-28/h9-13,16-19,27,31,33,36,38H,5-8,14-15,20-24H2,1-4H3
• InChIKey: KTUBVPIURMRQFT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54013152) is 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCCCOc1ccccc1C1C(C(=O)OCCCCCCNCC(O)COc2ccccc2)=C(C)N=C(C)C1C(=O)OC.

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

The InChIKey is KTUBVPIURMRQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O7/c1-5-6-21-42-30-19-13-12-18-29(30)33-31(34(39)41-4)25(2)37-26(3)32(33)35(40)43-22-15-8-7-14-20-36-23-27(38)24-44-28-16-10-9-11-17-28/h9-13,16-19,27,31,33,36,38H,5-8,14-15,20-24H2,1-4H3.

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

5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 608.78 g/mol, XLogP of 5.62, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[6-[(2-hydroxy-3-phenoxypropyl)amino]hexyl] 3-O-methyl 4-(2-butoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54013152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).