3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride

C26H30ClFN4O4 — CID 162662568

IUPAC3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12.Cl
InChIInChI=1S/C26H29FN4O4.ClH/c1-28-22-13-18(27)11-16-12-20(25(33)30-23(16)22)24(32)29-21-9-8-15(26(34)35)10-17(21)14-31(2)19-6-4-3-5-7-19;/h8-13,19,28H,3-7,14H2,1-2H3,(H,29,32)(H,30,33)(H,34,35);1H
InChIKeyCDFNTIABZVCYBY-UHFFFAOYSA-N
MW517.00 g/mol
LogP4.85
Rot. Bonds7

About 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride

3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride (PubChem CID 162662568) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride
PubChem CID162662568
Molecular FormulaC26H30ClFN4O4
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC Name3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12.Cl
InChIInChI=1S/C26H29FN4O4.ClH/c1-28-22-13-18(27)11-16-12-20(25(33)30-23(16)22)24(32)29-21-9-8-15(26(34)35)10-17(21)14-31(2)19-6-4-3-5-7-19;/h8-13,19,28H,3-7,14H2,1-2H3,(H,29,32)(H,30,33)(H,34,35);1H
InChIKeyCDFNTIABZVCYBY-UHFFFAOYSA-N
XLogP4.85
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride (CID 162662568) is 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12.Cl.
What is the InChIKey of 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride?
The InChIKey is CDFNTIABZVCYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4.ClH/c1-28-22-13-18(27)11-16-12-20(25(33)30-23(16)22)24(32)29-21-9-8-15(26(34)35)10-17(21)14-31(2)19-6-4-3-5-7-19;/h8-13,19,28H,3-7,14H2,1-2H3,(H,29,32)(H,30,33)(H,34,35);1H.
What are the key properties of 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride?
3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride has a molecular weight of 517.00 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 162662568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).