[(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid

C33H39FN4O6 — CID 71093303

About [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid

[(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid (PubChem CID 71093303) has the molecular formula C33H39FN4O6 and a molecular weight of 606.70 g/mol. Its IUPAC name is [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
• PubChem CID: 71093303
• Molecular Formula: C33H39FN4O6
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.29
• IUPAC Name: [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
• SMILES: O=C(O)NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C33H39FN4O6/c34-24-10-8-9-22(17-24)31(38-33(42)43)23-18-25(20-36-19-23)44-16-7-5-3-1-2-4-6-15-35-21-29(40)26-11-13-28(39)32-27(26)12-14-30(41)37-32/h8-14,17-20,29,31,35,38-40H,1-7,15-16,21H2,(H,37,41)(H,42,43)
• InChIKey: TYNTXZJNFUUSIT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 156.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?

The IUPAC name of [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid (CID 71093303) is [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid.

What is the SMILES notation for [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?

The canonical SMILES for [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid is O=C(O)NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?

The InChIKey is TYNTXZJNFUUSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O6/c34-24-10-8-9-22(17-24)31(38-33(42)43)23-18-25(20-36-19-23)44-16-7-5-3-1-2-4-6-15-35-21-29(40)26-11-13-28(39)32-27(26)12-14-30(41)37-32/h8-14,17-20,29,31,35,38-40H,1-7,15-16,21H2,(H,37,41)(H,42,43).

What are the key properties of [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?

[(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid has a molecular weight of 606.70 g/mol, XLogP of 5.56, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-fluorophenyl)-[5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 71093303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).