4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid

C24H24ClN3O4 — CID 126753972

IUPAC4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid
SMILESCCOCc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)O)CC4)cc3n2)cc1
InChIInChI=1S/C24H24ClN3O4/c1-2-32-15-16-3-5-17(6-4-16)21-14-20(25)19-8-7-18(13-22(19)26-21)23(29)27-9-11-28(12-10-27)24(30)31/h3-8,13-14H,2,9-12,15H2,1H3,(H,30,31)
InChIKeyYBMLHJWNEXMRHA-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.53
Rot. Bonds5

About 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid

4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid (PubChem CID 126753972) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid
PubChem CID126753972
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid
SMILESCCOCc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)O)CC4)cc3n2)cc1
InChIInChI=1S/C24H24ClN3O4/c1-2-32-15-16-3-5-17(6-4-16)21-14-20(25)19-8-7-18(13-22(19)26-21)23(29)27-9-11-28(12-10-27)24(30)31/h3-8,13-14H,2,9-12,15H2,1H3,(H,30,31)
InChIKeyYBMLHJWNEXMRHA-UHFFFAOYSA-N
XLogP4.53
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292717
propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163946750
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179
propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753641
propyl 4-[4-chloro-2-(4-fluoro-3-formylphenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 129029414
4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid
CID 174910835
[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid
CID 174910822
but-3-enyl (2S)-2-amino-4-[2-[4-(aminomethyl)phenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292481
propyl 4-[4-chloro-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126754081
propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292393
3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292885
propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292676

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid (CID 126753972) is 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid is CCOCc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)O)CC4)cc3n2)cc1.
What is the InChIKey of 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is YBMLHJWNEXMRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-2-32-15-16-3-5-17(6-4-16)21-14-20(25)19-8-7-18(13-22(19)26-21)23(29)27-9-11-28(12-10-27)24(30)31/h3-8,13-14H,2,9-12,15H2,1H3,(H,30,31).
What are the key properties of 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid?
4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 453.93 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 126753972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).