ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate

C27H30Cl3N5O4 — CID 142187929

IUPACethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCNNC)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl3N5O4/c1-3-38-27(37)23-24(19-16-18(28)6-8-22(19)33-25(23)39-14-4-9-32-31-2)34-10-12-35(13-11-34)26(36)17-5-7-20(29)21(30)15-17/h5-8,15-16,31-32H,3-4,9-14H2,1-2H3
InChIKeyKHFZLRRCVPAWQK-UHFFFAOYSA-N
MW594.93 g/mol
LogP4.83
Rot. Bonds10

About ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate (PubChem CID 142187929) has the molecular formula C27H30Cl3N5O4 and a molecular weight of 594.93 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate
PubChem CID142187929
Molecular FormulaC27H30Cl3N5O4
Molecular Weight594.93 g/mol
Exact Mass593.14
IUPAC Nameethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCNNC)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl3N5O4/c1-3-38-27(37)23-24(19-16-18(28)6-8-22(19)33-25(23)39-14-4-9-32-31-2)34-10-12-35(13-11-34)26(36)17-5-7-20(29)21(30)15-17/h5-8,15-16,31-32H,3-4,9-14H2,1-2H3
InChIKeyKHFZLRRCVPAWQK-UHFFFAOYSA-N
XLogP4.83
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.93
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate 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

ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 162237682
ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10164965
(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone
CID 58707239
aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate
CID 142187939
ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158192656
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 161230968
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate
CID 142188077
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
CID 23543967
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 23543902
2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
CID 175839790
ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
CID 58711826
ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-piperidin-1-ylquinoline-3-carboxylate
CID 86683022

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate (CID 142187929) is ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCNNC)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate?
The InChIKey is KHFZLRRCVPAWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl3N5O4/c1-3-38-27(37)23-24(19-16-18(28)6-8-22(19)33-25(23)39-14-4-9-32-31-2)34-10-12-35(13-11-34)26(36)17-5-7-20(29)21(30)15-17/h5-8,15-16,31-32H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate has a molecular weight of 594.93 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate is sourced from PubChem (CID 142187929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).