diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C33H43N3O6 — CID 10099681

IUPACdiethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC(O)CN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C33H43N3O6/c1-6-40-32(38)29-23(4)34-24(5)30(33(39)41-7-2)31(29)25-11-13-28(14-12-25)42-21-27(37)20-35-15-17-36(18-16-35)26-10-8-9-22(3)19-26/h8-14,19,27,31,34,37H,6-7,15-18,20-21H2,1-5H3
InChIKeyRHEWQOGKJQRJSO-UHFFFAOYSA-N
MW577.72 g/mol
LogP3.92
Rot. Bonds11

About diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10099681) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10099681
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Namediethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC(O)CN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C33H43N3O6/c1-6-40-32(38)29-23(4)34-24(5)30(33(39)41-7-2)31(29)25-11-13-28(14-12-25)42-21-27(37)20-35-15-17-36(18-16-35)26-10-8-9-22(3)19-26/h8-14,19,27,31,34,37H,6-7,15-18,20-21H2,1-5H3
InChIKeyRHEWQOGKJQRJSO-UHFFFAOYSA-N
XLogP3.92
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
1-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 63933549
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616
1-(4-ethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanol
CID 53180192
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
1-[4-(3-methylphenyl)piperazin-1-yl]pentan-2-ol
CID 62044767
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10099681) is diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC(O)CN2CCN(c3cccc(C)c3)CC2)cc1.
What is the InChIKey of diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RHEWQOGKJQRJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-6-40-32(38)29-23(4)34-24(5)30(33(39)41-7-2)31(29)25-11-13-28(14-12-25)42-21-27(37)20-35-15-17-36(18-16-35)26-10-8-9-22(3)19-26/h8-14,19,27,31,34,37H,6-7,15-18,20-21H2,1-5H3.
What are the key properties of diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 577.72 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10099681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).