(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

C31H34Cl2FN5O6 — CID 140530720

IUPAC(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
SMILESCOc1c(N2CC(C)N(C(=O)N[C@@H](C)C(=O)O)C(C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12
InChIInChI=1S/C31H34Cl2FN5O6/c1-15-12-37(13-16(2)39(15)31(44)36-17(3)30(42)43)26-24(34)10-21-25(28(26)45-4)38(20-7-8-20)14-22(27(21)40)29(41)35-11-18-5-6-19(32)9-23(18)33/h5-6,9-10,14-17,20H,7-8,11-13H2,1-4H3,(H,35,41)(H,36,44)(H,42,43)/t15?,16?,17-/m0/s1
InChIKeyDKJDRNKGDVFAHW-JCYILVPMSA-N
MW662.55 g/mol
LogP4.80
Rot. Bonds8

About (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

(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 (PubChem CID 140530720) has the molecular formula C31H34Cl2FN5O6 and a molecular weight of 662.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140530720
Molecular FormulaC31H34Cl2FN5O6
Molecular Weight662.55 g/mol
Exact Mass661.19
IUPAC Name(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
SMILESCOc1c(N2CC(C)N(C(=O)N[C@@H](C)C(=O)O)C(C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12
InChIInChI=1S/C31H34Cl2FN5O6/c1-15-12-37(13-16(2)39(15)31(44)36-17(3)30(42)43)26-24(34)10-21-25(28(26)45-4)38(20-7-8-20)14-22(27(21)40)29(41)35-11-18-5-6-19(32)9-23(18)33/h5-6,9-10,14-17,20H,7-8,11-13H2,1-4H3,(H,35,41)(H,36,44)(H,42,43)/t15?,16?,17-/m0/s1
InChIKeyDKJDRNKGDVFAHW-JCYILVPMSA-N
XLogP4.80
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
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-[(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
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028018
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028017
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(N2CC(C)N(C(=O)N[C@@H](C)C(=O)O)C(C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C3CC3)c12.
What is the InChIKey of (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?
The InChIKey is DKJDRNKGDVFAHW-JCYILVPMSA-N. The full InChI is InChI=1S/C31H34Cl2FN5O6/c1-15-12-37(13-16(2)39(15)31(44)36-17(3)30(42)43)26-24(34)10-21-25(28(26)45-4)38(20-7-8-20)14-22(27(21)40)29(41)35-11-18-5-6-19(32)9-23(18)33/h5-6,9-10,14-17,20H,7-8,11-13H2,1-4H3,(H,35,41)(H,36,44)(H,42,43)/t15?,16?,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140530720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).