ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate

C25H26ClN3O2 — CID 57391634

IUPACethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N1CCN(C)CC1
InChIInChI=1S/C25H26ClN3O2/c1-3-31-25(30)23-21(18-9-11-20(26)12-10-18)17-22(19-7-5-4-6-8-19)27-24(23)29-15-13-28(2)14-16-29/h4-12,17H,3,13-16H2,1-2H3
InChIKeyUQOISOLSLNWSAE-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.00
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate (PubChem CID 57391634) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate
PubChem CID57391634
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Nameethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N1CCN(C)CC1
InChIInChI=1S/C25H26ClN3O2/c1-3-31-25(30)23-21(18-9-11-20(26)12-10-18)17-22(19-7-5-4-6-8-19)27-24(23)29-15-13-28(2)14-16-29/h4-12,17H,3,13-16H2,1-2H3
InChIKeyUQOISOLSLNWSAE-UHFFFAOYSA-N
XLogP5.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Chloranyl-4-Phenyl-2-Piperidin-1-Yl-Quinoline-3-Carboxylic Acid
CID 71556223
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
Ethyl 5-cyano-6-(4-methylpiperazino)-2-phenylnicotinate
CID 1489433
2-(Benzyl-ethyl-amino)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 15669491
Ethyl 4-{2-[3-(4-chlorobenzoyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-1-YL]acetamido}benzoate
CID 16024551
Benzoic acid 2-(4-methyl-piperazin-1-yl)-4-phenyl-quinolin-3-ylmethyl ester
CID 44286629
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid butyl ester
CID 44287002
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 44287003
2-(4-Chlorophenyl)-2-oxoethyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 3982734
Ethyl 5-cyano-2-phenyl-6-piperidinonicotinate
CID 1489420
Ethyl 5-amino-4-(4-chlorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 44445179
Ethyl 4-(3,4-dichlorophenyl)-2-(4-methylanilino)-6-phenylpyridine-3-carboxylate
CID 11282954

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate (CID 57391634) is ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N1CCN(C)CC1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate?
The InChIKey is UQOISOLSLNWSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-3-31-25(30)23-21(18-9-11-20(26)12-10-18)17-22(19-7-5-4-6-8-19)27-24(23)29-15-13-28(2)14-16-29/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate has a molecular weight of 435.96 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 57391634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).