[(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid

C34H39F2N3O6 — CID 71093384

About [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid

[(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid (PubChem CID 71093384) has the molecular formula C34H39F2N3O6 and a molecular weight of 623.70 g/mol. Its IUPAC name is [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid
• PubChem CID: 71093384
• Molecular Formula: C34H39F2N3O6
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.28
• IUPAC Name: [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid
• SMILES: O=C(O)NC(c1cc(F)cc(F)c1)c1cccc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C34H39F2N3O6/c35-24-17-23(18-25(36)20-24)32(39-34(43)44)22-9-8-10-26(19-22)45-16-7-5-3-1-2-4-6-15-37-21-30(41)27-11-13-29(40)33-28(27)12-14-31(42)38-33/h8-14,17-20,30,32,37,39-41H,1-7,15-16,21H2,(H,38,42)(H,43,44)/t30-,32?/m1/s1
• InChIKey: PVWYFHRDVFWPIR-VETVTEPKSA-N
• XLogP: 6.30
• TPSA: 143.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid (CID 71093384) is [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid.

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

The canonical SMILES for [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid is O=C(O)NC(c1cc(F)cc(F)c1)c1cccc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

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

The InChIKey is PVWYFHRDVFWPIR-VETVTEPKSA-N. The full InChI is InChI=1S/C34H39F2N3O6/c35-24-17-23(18-25(36)20-24)32(39-34(43)44)22-9-8-10-26(19-22)45-16-7-5-3-1-2-4-6-15-37-21-30(41)27-11-13-29(40)33-28(27)12-14-31(42)38-33/h8-14,17-20,30,32,37,39-41H,1-7,15-16,21H2,(H,38,42)(H,43,44)/t30-,32?/m1/s1.

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

[(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid has a molecular weight of 623.70 g/mol, XLogP of 6.30, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid is sourced from PubChem (CID 71093384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).