8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C33H35ClFN5O3 — CID 11635758

IUPAC8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESCN(Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(Cl)c32)cc1)C1CCCCC1
InChIInChI=1S/C33H35ClFN5O3/c1-37(23-7-3-2-4-8-23)20-22-10-12-24(13-11-22)40-21-26(33(42)43)32(41)25-19-27(35)31(29(34)30(25)40)39-17-15-38(16-18-39)28-9-5-6-14-36-28/h5-6,9-14,19,21,23H,2-4,7-8,15-18,20H2,1H3,(H,42,43)
InChIKeyOGDYLNWZQIZPBN-UHFFFAOYSA-N
MW604.13 g/mol
LogP5.97
Rot. Bonds7

About 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 11635758) has the molecular formula C33H35ClFN5O3 and a molecular weight of 604.13 g/mol. Its IUPAC name is 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID11635758
Molecular FormulaC33H35ClFN5O3
Molecular Weight604.13 g/mol
Exact Mass603.24
IUPAC Name8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESCN(Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(Cl)c32)cc1)C1CCCCC1
InChIInChI=1S/C33H35ClFN5O3/c1-37(23-7-3-2-4-8-23)20-22-10-12-24(13-11-22)40-21-26(33(42)43)32(41)25-19-27(35)31(29(34)30(25)40)39-17-15-38(16-18-39)28-9-5-6-14-36-28/h5-6,9-14,19,21,23H,2-4,7-8,15-18,20H2,1H3,(H,42,43)
InChIKeyOGDYLNWZQIZPBN-UHFFFAOYSA-N
XLogP5.97
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 58967166
8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane
CID 69476927
8-chloro-1-[4-[(dimethylamino)methyl]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;1-pyridin-2-ylpiperazine
CID 158016796
1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 143120995
8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695795
8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11642889
8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11657385
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 11512847
6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid
CID 22406653
8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11621623
1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one
CID 69478639

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 11635758) is 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is CN(Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(Cl)c32)cc1)C1CCCCC1.
What is the InChIKey of 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is OGDYLNWZQIZPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O3/c1-37(23-7-3-2-4-8-23)20-22-10-12-24(13-11-22)40-21-26(33(42)43)32(41)25-19-27(35)31(29(34)30(25)40)39-17-15-38(16-18-39)28-9-5-6-14-36-28/h5-6,9-14,19,21,23H,2-4,7-8,15-18,20H2,1H3,(H,42,43).
What are the key properties of 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 604.13 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 11635758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).