4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid

C26H28ClN3O3 — CID 174910835

IUPAC4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid
SMILESCc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(CCCC(=O)O)[C@H](C)C4)cc3n2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-17-5-7-19(8-6-17)23-15-22(27)21-10-9-20(14-24(21)28-23)26(33)30-13-12-29(18(2)16-30)11-3-4-25(31)32/h5-10,14-15,18H,3-4,11-13,16H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyCSUFSTSLILSMSH-GOSISDBHSA-N
MW465.98 g/mol
LogP4.87
Rot. Bonds6

About 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid

4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid (PubChem CID 174910835) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid
PubChem CID174910835
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid
SMILESCc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(CCCC(=O)O)[C@H](C)C4)cc3n2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-17-5-7-19(8-6-17)23-15-22(27)21-10-9-20(14-24(21)28-23)26(33)30-13-12-29(18(2)16-30)11-3-4-25(31)32/h5-10,14-15,18H,3-4,11-13,16H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyCSUFSTSLILSMSH-GOSISDBHSA-N
XLogP4.87
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid 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

Propyl 4-(4-chloro-2-phenylquinoline-7-carbonyl)piperazine-1-carboxylate
CID 126753798
2-(4-Methylphenyl)-4-[(4-methyl-1-piperidinyl)carbonyl]quinoline
CID 903821
(2-chloroquinolin-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2355914
1-[4-(2-Methylquinoline-4-carbonyl)piperazin-1-yl]ethanone
CID 2421843
N-[(4-chlorophenyl)methyl]-N-methylquinoline-2-carboxamide
CID 8195285
[2-(2-Chlorophenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 1220093
9-chloro-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 6619646
6-(1,4'-Bipiperidin-1'-ylcarbonyl)-9-chloro-1,2,3,4-tetrahydroacridine
CID 15945469
9-chloro-N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 16008853
[4-(1-Hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-quinolin-2-ylphenyl)methanone
CID 118621498
Propyl 4-(9-chloro-6-methyl-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
CID 126753386
Propyl 4-[6-(aminomethyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl]piperazine-1-carboxylate
CID 126753857

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid (CID 174910835) is 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid is Cc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(CCCC(=O)O)[C@H](C)C4)cc3n2)cc1.
What is the InChIKey of 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid?
The InChIKey is CSUFSTSLILSMSH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-17-5-7-19(8-6-17)23-15-22(27)21-10-9-20(14-24(21)28-23)26(33)30-13-12-29(18(2)16-30)11-3-4-25(31)32/h5-10,14-15,18H,3-4,11-13,16H2,1-2H3,(H,31,32)/t18-/m1/s1.
What are the key properties of 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid?
4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid has a molecular weight of 465.98 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid is sourced from PubChem (CID 174910835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).