2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate

C23H30FN3O6S — CID 11409327

IUPAC2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate
SMILESO=C(NCCOS(=O)(=O)O)c1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C23H30FN3O6S/c24-19-12-17-21(13-20(19)26-15-6-2-1-3-7-15)27(16-8-4-5-9-16)14-18(22(17)28)23(29)25-10-11-33-34(30,31)32/h12-16,26H,1-11H2,(H,25,29)(H,30,31,32)
InChIKeyCWMQXXZZRAEBEC-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.55
Rot. Bonds8

About 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate

2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate (PubChem CID 11409327) has the molecular formula C23H30FN3O6S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate
PubChem CID11409327
Molecular FormulaC23H30FN3O6S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate
SMILESO=C(NCCOS(=O)(=O)O)c1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C23H30FN3O6S/c24-19-12-17-21(13-20(19)26-15-6-2-1-3-7-15)27(16-8-4-5-9-16)14-18(22(17)28)23(29)25-10-11-33-34(30,31)32/h12-16,26H,1-11H2,(H,25,29)(H,30,31,32)
InChIKeyCWMQXXZZRAEBEC-UHFFFAOYSA-N
XLogP3.55
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate with MolForge

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Launch Full Analysis

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
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid
CID 23653460
[2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
CID 11857762
7-(cyclohexylamino)-6-fluoro-1-(1-methylazetidin-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 150179225
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]-2-hydroxyacetic acid
CID 66636889
1-cyclopentyl-6-fluoro-7-(oxan-3-ylamino)-4-oxoquinoline-3-carboxylic acid
CID 118619689
3-acetyl-1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoroquinolin-4-one
CID 143677029
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid
CID 123177162
2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid
CID 11271680
2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid
CID 68916349

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate?
The IUPAC name of 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate (CID 11409327) is 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate is O=C(NCCOS(=O)(=O)O)c1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate?
The InChIKey is CWMQXXZZRAEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O6S/c24-19-12-17-21(13-20(19)26-15-6-2-1-3-7-15)27(16-8-4-5-9-16)14-18(22(17)28)23(29)25-10-11-33-34(30,31)32/h12-16,26H,1-11H2,(H,25,29)(H,30,31,32).
What are the key properties of 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate?
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate has a molecular weight of 495.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate is sourced from PubChem (CID 11409327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).