ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate

C33H37ClF4N4O5 — CID 71220347

IUPACethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate
SMILESCCOC(=O)CN1[C@H](CC)CN(c2c(F)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4C(F)(F)F)cn(C4CC4)c3c2OC)C[C@@H]1C
InChIInChI=1S/C33H37ClF4N4O5/c1-5-21-15-40(14-18(3)41(21)17-27(43)47-6-2)29-26(35)12-23-28(31(29)46-4)42(22-9-10-22)16-24(30(23)44)32(45)39-13-19-7-8-20(34)11-25(19)33(36,37)38/h7-8,11-12,16,18,21-22H,5-6,9-10,13-15,17H2,1-4H3,(H,39,45)/t18-,21+/m0/s1
InChIKeyDXYXPTXDOMLHNI-GHTZIAJQSA-N
MW681.13 g/mol
LogP5.94
Rot. Bonds10

About ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate

ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate (PubChem CID 71220347) has the molecular formula C33H37ClF4N4O5 and a molecular weight of 681.13 g/mol. Its IUPAC name is ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate
PubChem CID71220347
Molecular FormulaC33H37ClF4N4O5
Molecular Weight681.13 g/mol
Exact Mass680.24
IUPAC Nameethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate
SMILESCCOC(=O)CN1[C@H](CC)CN(c2c(F)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4C(F)(F)F)cn(C4CC4)c3c2OC)C[C@@H]1C
InChIInChI=1S/C33H37ClF4N4O5/c1-5-21-15-40(14-18(3)41(21)17-27(43)47-6-2)29-26(35)12-23-28(31(29)46-4)42(22-9-10-22)16-24(30(23)44)32(45)39-13-19-7-8-20(34)11-25(19)33(36,37)38/h7-8,11-12,16,18,21-22H,5-6,9-10,13-15,17H2,1-4H3,(H,39,45)/t18-,21+/m0/s1
InChIKeyDXYXPTXDOMLHNI-GHTZIAJQSA-N
XLogP5.94
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.13
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate 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

1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 66860083
7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 66861047
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028069
N-[(2-chloro-4-methoxyphenyl)methyl]-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028070
(2S)-2-[[4-[1-cyclopropyl-3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2,6-dimethylpiperazine-1-carbonyl]amino]propanoic acid
CID 140530720
7-[(3S,5R)-4-(2-amino-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]quinoline-3-carboxamide
CID 59028051
2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 11990619
N-[(2,4-dichlorophenyl)methyl]-7-[(3S,5R)-3,5-dimethyl-4-(2-oxopropyl)piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028088
ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate
CID 143521551
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;1,1-difluoroethane
CID 143167266
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate (CID 71220347) is ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate is CCOC(=O)CN1[C@H](CC)CN(c2c(F)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4C(F)(F)F)cn(C4CC4)c3c2OC)C[C@@H]1C.
What is the InChIKey of ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate?
The InChIKey is DXYXPTXDOMLHNI-GHTZIAJQSA-N. The full InChI is InChI=1S/C33H37ClF4N4O5/c1-5-21-15-40(14-18(3)41(21)17-27(43)47-6-2)29-26(35)12-23-28(31(29)46-4)42(22-9-10-22)16-24(30(23)44)32(45)39-13-19-7-8-20(34)11-25(19)33(36,37)38/h7-8,11-12,16,18,21-22H,5-6,9-10,13-15,17H2,1-4H3,(H,39,45)/t18-,21+/m0/s1.
What are the key properties of ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate?
ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate has a molecular weight of 681.13 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 71220347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).