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

C24H25FN4O4 — CID 146314030

IUPAC4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C24H25FN4O4/c1-26-20-12-17(25)10-15-11-18(23(31)28-21(15)20)22(30)27-19-6-5-14(24(32)33)9-16(19)13-29-7-3-2-4-8-29/h5-6,9-12,26H,2-4,7-8,13H2,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyMMBMAYXIOMLWKL-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.65
Rot. Bonds6

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

4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 146314030) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
PubChem CID146314030
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C24H25FN4O4/c1-26-20-12-17(25)10-15-11-18(23(31)28-21(15)20)22(30)27-19-6-5-14(24(32)33)9-16(19)13-29-7-3-2-4-8-29/h5-6,9-12,26H,2-4,7-8,13H2,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyMMBMAYXIOMLWKL-UHFFFAOYSA-N
XLogP3.65
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid (CID 146314030) is 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12.
What is the InChIKey of 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is MMBMAYXIOMLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-26-20-12-17(25)10-15-11-18(23(31)28-21(15)20)22(30)27-19-6-5-14(24(32)33)9-16(19)13-29-7-3-2-4-8-29/h5-6,9-12,26H,2-4,7-8,13H2,1H3,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid?
4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 452.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 146314030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).