[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid

C34H41N3O6 — CID 118364097

About [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid

[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid (PubChem CID 118364097) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid.

Molecular Properties

• Compound Name: [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid
• PubChem CID: 118364097
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid
• SMILES: O=C(O)N(Cc1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1ccccc1
• InChI: InChI=1S/C34H41N3O6/c38-30-18-16-28(29-17-19-32(40)36-33(29)30)31(39)23-35-20-9-4-2-1-3-5-10-21-43-27-15-11-12-25(22-27)24-37(34(41)42)26-13-7-6-8-14-26/h6-8,11-19,22,31,35,38-39H,1-5,9-10,20-21,23-24H2,(H,36,40)(H,41,42)/t31-/m0/s1
• InChIKey: WEUYVMWPAJGGGN-HKBQPEDESA-N
• XLogP: 6.35
• TPSA: 135.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
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-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid?

The IUPAC name of [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid (CID 118364097) is [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid.

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

The canonical SMILES for [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid is O=C(O)N(Cc1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1ccccc1.

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

The InChIKey is WEUYVMWPAJGGGN-HKBQPEDESA-N. The full InChI is InChI=1S/C34H41N3O6/c38-30-18-16-28(29-17-19-32(40)36-33(29)30)31(39)23-35-20-9-4-2-1-3-5-10-21-43-27-15-11-12-25(22-27)24-37(34(41)42)26-13-7-6-8-14-26/h6-8,11-19,22,31,35,38-39H,1-5,9-10,20-21,23-24H2,(H,36,40)(H,41,42)/t31-/m0/s1.

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

[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid has a molecular weight of 587.72 g/mol, XLogP of 6.35, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid is sourced from PubChem (CID 118364097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).