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

C44H51N3O4 — CID 54401564

IUPAC5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)CC3)=C(C)N=C(C)C2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C44H51N3O4/c1-7-34-12-11-13-37(28-34)41-39(31(4)45-32(5)40(41)44(49)51-38-14-9-8-10-15-38)43(48)50-33(6)46-24-26-47(27-25-46)42(35-20-16-29(2)17-21-35)36-22-18-30(3)19-23-36/h1,11-13,16-23,28,33,38,40-42H,8-10,14-15,24-27H2,2-6H3
InChIKeyVNUGBVJANYOMNJ-UHFFFAOYSA-N
MW685.91 g/mol
LogP7.91
Rot. Bonds9

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

5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54401564) has the molecular formula C44H51N3O4 and a molecular weight of 685.91 g/mol. Its IUPAC name is 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54401564
Molecular FormulaC44H51N3O4
Molecular Weight685.91 g/mol
Exact Mass685.39
IUPAC Name5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)CC3)=C(C)N=C(C)C2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C44H51N3O4/c1-7-34-12-11-13-37(28-34)41-39(31(4)45-32(5)40(41)44(49)51-38-14-9-8-10-15-38)43(48)50-33(6)46-24-26-47(27-25-46)42(35-20-16-29(2)17-21-35)36-22-18-30(3)19-23-36/h1,11-13,16-23,28,33,38,40-42H,8-10,14-15,24-27H2,2-6H3
InChIKeyVNUGBVJANYOMNJ-UHFFFAOYSA-N
XLogP7.91
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate 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 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54401564) is 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)CC3)=C(C)N=C(C)C2C(=O)OC2CCCCC2)c1.
What is the InChIKey of 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VNUGBVJANYOMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O4/c1-7-34-12-11-13-37(28-34)41-39(31(4)45-32(5)40(41)44(49)51-38-14-9-8-10-15-38)43(48)50-33(6)46-24-26-47(27-25-46)42(35-20-16-29(2)17-21-35)36-22-18-30(3)19-23-36/h1,11-13,16-23,28,33,38,40-42H,8-10,14-15,24-27H2,2-6H3.
What are the key properties of 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 685.91 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-cyclohexyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54401564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).