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

C37H37N3O5 — CID 88523555

IUPAC5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCCC3CNCCN3C(c3ccccc3)c3ccccc3)=C(C)NC(C=O)=C2C(=O)OC)c1
InChIInChI=1S/C37H37N3O5/c1-4-26-12-11-17-29(22-26)33-32(25(2)39-31(24-41)34(33)36(42)44-3)37(43)45-21-18-30-23-38-19-20-40(30)35(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h1,5-17,22,24,30,33,35,38-39H,18-21,23H2,2-3H3
InChIKeyHJJPXQQAGUROBL-UHFFFAOYSA-N
MW603.72 g/mol
LogP4.25
Rot. Bonds10

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

5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88523555) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88523555
Molecular FormulaC37H37N3O5
Molecular Weight603.72 g/mol
Exact Mass603.27
IUPAC Name5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCCC3CNCCN3C(c3ccccc3)c3ccccc3)=C(C)NC(C=O)=C2C(=O)OC)c1
InChIInChI=1S/C37H37N3O5/c1-4-26-12-11-17-29(22-26)33-32(25(2)39-31(24-41)34(33)36(42)44-3)37(43)45-21-18-30-23-38-19-20-40(30)35(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h1,5-17,22,24,30,33,35,38-39H,18-21,23H2,2-3H3
InChIKeyHJJPXQQAGUROBL-UHFFFAOYSA-N
XLogP4.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523533
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523558
5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523499
diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813398
2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
CID 54180218
3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88525048
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
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
CID 178079830
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
diethyl 2-formyl-4-(3-hydroxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13469468
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88523555) is 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OCCC3CNCCN3C(c3ccccc3)c3ccccc3)=C(C)NC(C=O)=C2C(=O)OC)c1.
What is the InChIKey of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HJJPXQQAGUROBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O5/c1-4-26-12-11-17-29(22-26)33-32(25(2)39-31(24-41)34(33)36(42)44-3)37(43)45-21-18-30-23-38-19-20-40(30)35(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h1,5-17,22,24,30,33,35,38-39H,18-21,23H2,2-3H3.
What are the key properties of 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 603.72 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88523555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).