5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C33H39N3O6 — CID 88523493

About 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88523493) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 88523493
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C#Cc1cccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC(C)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1
• InChI: InChI=1S/C33H39N3O6/c1-8-24-10-9-11-26(18-24)31-29(32(37)41-7)21(2)34-22(3)30(31)33(38)42-23(4)36-16-14-35(15-17-36)20-25-12-13-27(39-5)28(19-25)40-6/h1,9-13,18-19,23,31,34H,14-17,20H2,2-7H3
• InChIKey: QLQLDHGDMOZNBB-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88523493) is 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC(C)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1.

What is the InChIKey of 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is QLQLDHGDMOZNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-8-24-10-9-11-26(18-24)31-29(32(37)41-7)21(2)34-22(3)30(31)33(38)42-23(4)36-16-14-35(15-17-36)20-25-12-13-27(39-5)28(19-25)40-6/h1,9-13,18-19,23,31,34H,14-17,20H2,2-7H3.

What are the key properties of 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 573.69 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88523493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).