4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid

C24H25FN4O5 — CID 146313915

IUPAC4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
SMILESCNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C24H25FN4O5/c1-26-18-11-15(25)10-16-20(18)28-23(32)19(21(16)30)22(31)27-17-6-5-13(24(33)34)9-14(17)12-29-7-3-2-4-8-29/h5-6,9-11,26H,2-4,7-8,12H2,1H3,(H,27,31)(H,33,34)(H2,28,30,32)
InChIKeyUGPYVSGYCORXOH-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.35
Rot. Bonds6

About 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid

4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 146313915) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
PubChem CID146313915
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
SMILESCNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C24H25FN4O5/c1-26-18-11-15(25)10-16-20(18)28-23(32)19(21(16)30)22(31)27-17-6-5-13(24(33)34)9-14(17)12-29-7-3-2-4-8-29/h5-6,9-11,26H,2-4,7-8,12H2,1H3,(H,27,31)(H,33,34)(H2,28,30,32)
InChIKeyUGPYVSGYCORXOH-UHFFFAOYSA-N
XLogP3.35
TPSA134.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid (CID 146313915) is 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid is CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12.
What is the InChIKey of 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is UGPYVSGYCORXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-26-18-11-15(25)10-16-20(18)28-23(32)19(21(16)30)22(31)27-17-6-5-13(24(33)34)9-14(17)12-29-7-3-2-4-8-29/h5-6,9-11,26H,2-4,7-8,12H2,1H3,(H,27,31)(H,33,34)(H2,28,30,32).
What are the key properties of 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 468.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 146313915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).