ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate

C42H46N4O3 — CID 91402790

IUPACethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate
SMILESCCOC(=O)C(CN1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NCCCc2ccccc2C)CC1)c1ccccc1
InChIInChI=1S/C42H46N4O3/c1-3-49-42(48)36(33-17-6-4-7-18-33)29-45-25-27-46(28-26-45)30-37-39(41(47)43-24-14-21-32-16-11-10-15-31(32)2)35-22-12-13-23-38(35)44-40(37)34-19-8-5-9-20-34/h4-13,15-20,22-23,36H,3,14,21,24-30H2,1-2H3,(H,43,47)
InChIKeyKPVVFUKXPSBFHB-UHFFFAOYSA-N
MW654.86 g/mol
LogP7.04
Rot. Bonds13

About ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate

ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate (PubChem CID 91402790) has the molecular formula C42H46N4O3 and a molecular weight of 654.86 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate
PubChem CID91402790
Molecular FormulaC42H46N4O3
Molecular Weight654.86 g/mol
Exact Mass654.36
IUPAC Nameethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate
SMILESCCOC(=O)C(CN1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NCCCc2ccccc2C)CC1)c1ccccc1
InChIInChI=1S/C42H46N4O3/c1-3-49-42(48)36(33-17-6-4-7-18-33)29-45-25-27-46(28-26-45)30-37-39(41(47)43-24-14-21-32-16-11-10-15-31(32)2)35-22-12-13-23-38(35)44-40(37)34-19-8-5-9-20-34/h4-13,15-20,22-23,36H,3,14,21,24-30H2,1-2H3,(H,43,47)
InChIKeyKPVVFUKXPSBFHB-UHFFFAOYSA-N
XLogP7.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
CID 69437039
3-(morpholin-4-ylmethyl)-2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 91406952
(E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid
CID 69450239
2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
CID 23497681
3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide
CID 69292079
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-phenylcinnoline-4-carboxamide
CID 46288008
2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
CID 23497641
3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 91513705
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate
CID 87756208
2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 10189007
N-heptyl-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4124250

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate?
The IUPAC name of ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate (CID 91402790) is ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate?
The canonical SMILES for ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate is CCOC(=O)C(CN1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NCCCc2ccccc2C)CC1)c1ccccc1.
What is the InChIKey of ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate?
The InChIKey is KPVVFUKXPSBFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O3/c1-3-49-42(48)36(33-17-6-4-7-18-33)29-45-25-27-46(28-26-45)30-37-39(41(47)43-24-14-21-32-16-11-10-15-31(32)2)35-22-12-13-23-38(35)44-40(37)34-19-8-5-9-20-34/h4-13,15-20,22-23,36H,3,14,21,24-30H2,1-2H3,(H,43,47).
What are the key properties of ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate?
ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate has a molecular weight of 654.86 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 91402790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).