ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate

C23H24Cl2N3O2+ — CID 4616474

IUPACethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H23Cl2N3O2/c1-2-30-23(29)19-14-26-21-18(12-17(24)13-20(21)25)22(19)28-10-8-27(9-11-28)15-16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3/p+1
InChIKeyBULAUUHBAXIPTO-UHFFFAOYSA-O
MW445.37 g/mol
LogP3.62
Rot. Bonds5

About ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate

ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate (PubChem CID 4616474) has the molecular formula C23H24Cl2N3O2+ and a molecular weight of 445.37 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate
PubChem CID4616474
Molecular FormulaC23H24Cl2N3O2+
Molecular Weight445.37 g/mol
Exact Mass444.12
IUPAC Nameethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H23Cl2N3O2/c1-2-30-23(29)19-14-26-21-18(12-17(24)13-20(21)25)22(19)28-10-8-27(9-11-28)15-16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3/p+1
InChIKeyBULAUUHBAXIPTO-UHFFFAOYSA-O
XLogP3.62
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467
4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 7137753
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047467
ethyl 6,8-dichloro-4-(furan-2-ylmethylamino)quinoline-3-carboxylate
CID 1189481
ethyl 4-(benzylamino)-7-chloro-8-methylquinoline-3-carboxylate;hydrochloride
CID 2789452
ethyl 6,8-dimethyl-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 135272181
1-(3-ethoxycarbonylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047501
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
1-(3-ethoxycarbonyl-6-fluoro-8-methylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047475
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 8-chloro-4-(2-phenylethylamino)quinoline-3-carboxylate
CID 1181324

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate (CID 4616474) is ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate?
The InChIKey is BULAUUHBAXIPTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23Cl2N3O2/c1-2-30-23(29)19-14-26-21-18(12-17(24)13-20(21)25)22(19)28-10-8-27(9-11-28)15-16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3/p+1.
What are the key properties of ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate?
ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate has a molecular weight of 445.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-6,8-dichloroquinoline-3-carboxylate is sourced from PubChem (CID 4616474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).