methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

C28H30ClN3O5 — CID 46091196

IUPACmethyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C28H30ClN3O5/c1-35-24-5-3-4-22(16-24)25(37-19-20-6-8-21(9-7-20)28(34)36-2)18-31-12-14-32(15-13-31)27(33)23-10-11-26(29)30-17-23/h3-11,16-17,25H,12-15,18-19H2,1-2H3
InChIKeyLQYKMEXYRIGQJZ-UHFFFAOYSA-N
MW524.02 g/mol
LogP4.25
Rot. Bonds9

About methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (PubChem CID 46091196) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
PubChem CID46091196
Molecular FormulaC28H30ClN3O5
Molecular Weight524.02 g/mol
Exact Mass523.19
IUPAC Namemethyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C28H30ClN3O5/c1-35-24-5-3-4-22(16-24)25(37-19-20-6-8-21(9-7-20)28(34)36-2)18-31-12-14-32(15-13-31)27(33)23-10-11-26(29)30-17-23/h3-11,16-17,25H,12-15,18-19H2,1-2H3
InChIKeyLQYKMEXYRIGQJZ-UHFFFAOYSA-N
XLogP4.25
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98400975
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98219294
methyl 4-[[(1S)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98404847
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092397
(4-ethylphenyl)-[4-[(2S)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769426
methyl 4-[[1-(3-methoxyphenyl)-2-[4-[(2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091137
methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92771904
methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091192
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (CID 46091196) is methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The InChIKey is LQYKMEXYRIGQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5/c1-35-24-5-3-4-22(16-24)25(37-19-20-6-8-21(9-7-20)28(34)36-2)18-31-12-14-32(15-13-31)27(33)23-10-11-26(29)30-17-23/h3-11,16-17,25H,12-15,18-19H2,1-2H3.
What are the key properties of methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate has a molecular weight of 524.02 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is sourced from PubChem (CID 46091196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).