[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid

C36H37N3O6 — CID 90239594

About [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid

[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid (PubChem CID 90239594) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90239594
• Molecular Formula: C36H37N3O6
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.27
• IUPAC Name: [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
• InChI: InChI=1S/C36H37N3O6/c40-32-17-14-28(29-15-18-34(42)39-35(29)32)33(41)23-37-20-19-24-9-12-27(13-10-24)45-21-5-4-6-25-11-16-31(38-36(43)44)30(22-25)26-7-2-1-3-8-26/h1-3,7-18,22,33,37-38,40-41H,4-6,19-21,23H2,(H,39,42)(H,43,44)/t33-/m0/s1
• InChIKey: MCACRJVSSUEWQF-XIFFEERXSA-N
• XLogP: 6.26
• TPSA: 143.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	6.26
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 [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid (CID 90239594) is [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid is O=C(O)Nc1ccc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1.

What is the InChIKey of [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid?

The InChIKey is MCACRJVSSUEWQF-XIFFEERXSA-N. The full InChI is InChI=1S/C36H37N3O6/c40-32-17-14-28(29-15-18-34(42)39-35(29)32)33(41)23-37-20-19-24-9-12-27(13-10-24)45-21-5-4-6-25-11-16-31(38-36(43)44)30(22-25)26-7-2-1-3-8-26/h1-3,7-18,22,33,37-38,40-41H,4-6,19-21,23H2,(H,39,42)(H,43,44)/t33-/m0/s1.

What are the key properties of [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid?

[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid has a molecular weight of 607.71 g/mol, XLogP of 6.26, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90239594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).