5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C39H43N3O4 — CID 88523510

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

5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88523510) has the molecular formula C39H43N3O4 and a molecular weight of 617.79 g/mol. Its IUPAC name is 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 88523510
• Molecular Formula: C39H43N3O4
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.33
• IUPAC Name: 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C#Cc1cccc(C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
• InChI: InChI=1S/C39H43N3O4/c1-7-30-15-14-20-33(25-30)36-34(38(43)45-26(2)3)27(4)40-28(5)35(36)39(44)46-29(6)41-21-23-42(24-22-41)37(31-16-10-8-11-17-31)32-18-12-9-13-19-32/h1,8-20,25-26,29,36-37,40H,21-24H2,2-6H3
• InChIKey: RGJBKOOMLWROBQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88523510) is 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.

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

The InChIKey is RGJBKOOMLWROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O4/c1-7-30-15-14-20-33(25-30)36-34(38(43)45-26(2)3)27(4)40-28(5)35(36)39(44)46-29(6)41-21-23-42(24-22-41)37(31-16-10-8-11-17-31)32-18-12-9-13-19-32/h1,8-20,25-26,29,36-37,40H,21-24H2,2-6H3.

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

5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 617.79 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88523510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).