ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate

C46H44N4O4 — CID 25110784

IUPACethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)cc(-c2ccccc2)nc1N1CCN(c2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C(=O)OCC)CC1
InChIInChI=1S/C46H44N4O4/c1-5-53-45(51)41-37(33-21-17-31(3)18-22-33)29-39(35-13-9-7-10-14-35)47-43(41)49-25-27-50(28-26-49)44-42(46(52)54-6-2)38(34-23-19-32(4)20-24-34)30-40(48-44)36-15-11-8-12-16-36/h7-24,29-30H,5-6,25-28H2,1-4H3
InChIKeyGYIOXUQYOLSZSE-UHFFFAOYSA-N
MW716.88 g/mol
LogP9.44
Rot. Bonds10

About ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate

ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate (PubChem CID 25110784) has the molecular formula C46H44N4O4 and a molecular weight of 716.88 g/mol. Its IUPAC name is ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate
PubChem CID25110784
Molecular FormulaC46H44N4O4
Molecular Weight716.88 g/mol
Exact Mass716.34
IUPAC Nameethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)cc(-c2ccccc2)nc1N1CCN(c2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C(=O)OCC)CC1
InChIInChI=1S/C46H44N4O4/c1-5-53-45(51)41-37(33-21-17-31(3)18-22-33)29-39(35-13-9-7-10-14-35)47-43(41)49-25-27-50(28-26-49)44-42(46(52)54-6-2)38(34-23-19-32(4)20-24-34)30-40(48-44)36-15-11-8-12-16-36/h7-24,29-30H,5-6,25-28H2,1-4H3
InChIKeyGYIOXUQYOLSZSE-UHFFFAOYSA-N
XLogP9.44
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate (CID 25110784) is ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)cc(-c2ccccc2)nc1N1CCN(c2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate?
The InChIKey is GYIOXUQYOLSZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N4O4/c1-5-53-45(51)41-37(33-21-17-31(3)18-22-33)29-39(35-13-9-7-10-14-35)47-43(41)49-25-27-50(28-26-49)44-42(46(52)54-6-2)38(34-23-19-32(4)20-24-34)30-40(48-44)36-15-11-8-12-16-36/h7-24,29-30H,5-6,25-28H2,1-4H3.
What are the key properties of ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate?
ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate has a molecular weight of 716.88 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 25110784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).