2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid

C25H33FN4O4 — CID 68916349

IUPAC2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cn(CCN2CCCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C25H33FN4O4/c26-20-13-18-22(14-21(20)28-17-7-3-1-4-8-17)30(12-11-29-9-5-2-6-10-29)16-19(24(18)33)25(34)27-15-23(31)32/h13-14,16-17,28H,1-12,15H2,(H,27,34)(H,31,32)
InChIKeyJOFMYXDTYDQFQA-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.19
Rot. Bonds8

About 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid

2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid (PubChem CID 68916349) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid
PubChem CID68916349
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cn(CCN2CCCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C25H33FN4O4/c26-20-13-18-22(14-21(20)28-17-7-3-1-4-8-17)30(12-11-29-9-5-2-6-10-29)16-19(24(18)33)25(34)27-15-23(31)32/h13-14,16-17,28H,1-12,15H2,(H,27,34)(H,31,32)
InChIKeyJOFMYXDTYDQFQA-UHFFFAOYSA-N
XLogP3.19
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753
2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 68915431
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
7-(cyclohexylamino)-6-fluoro-1-(1-methylazetidin-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 150179225
[2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
CID 11857762
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid
CID 11271680
3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid
CID 143677000
[2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
CID 11857761
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate
CID 11409327
2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid
CID 89119398
[2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid
CID 11856071

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid (CID 68916349) is 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1cn(CCN2CCCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid?
The InChIKey is JOFMYXDTYDQFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c26-20-13-18-22(14-21(20)28-17-7-3-1-4-8-17)30(12-11-29-9-5-2-6-10-29)16-19(24(18)33)25(34)27-15-23(31)32/h13-14,16-17,28H,1-12,15H2,(H,27,34)(H,31,32).
What are the key properties of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid?
2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid has a molecular weight of 472.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68916349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).