[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C35H35N3O6 — CID 90204053

About [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90204053) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90204053
• Molecular Formula: C35H35N3O6
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.25
• IUPAC Name: [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: Cc1cc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc(C(NC(=O)O)c2ccccc2)c1
• InChI: InChI=1S/C35H35N3O6/c1-22-18-23(16-17-36-20-31(40)28-12-14-30(39)34-29(28)13-15-32(41)37-34)10-11-26(22)21-44-27-9-5-8-25(19-27)33(38-35(42)43)24-6-3-2-4-7-24/h2-15,18-19,31,33,36,38-40H,16-17,20-21H2,1H3,(H,37,41)(H,42,43)/t31-,33?/m1/s1
• InChIKey: DPVVSWPRFDHUCX-GWLFDFPQSA-N
• XLogP: 5.34
• TPSA: 143.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	5.34
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-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90204053) is [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is Cc1cc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc(C(NC(=O)O)c2ccccc2)c1.

What is the InChIKey of [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is DPVVSWPRFDHUCX-GWLFDFPQSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-22-18-23(16-17-36-20-31(40)28-12-14-30(39)34-29(28)13-15-32(41)37-34)10-11-26(22)21-44-27-9-5-8-25(19-27)33(38-35(42)43)24-6-3-2-4-7-24/h2-15,18-19,31,33,36,38-40H,16-17,20-21H2,1H3,(H,37,41)(H,42,43)/t31-,33?/m1/s1.

What are the key properties of [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 593.68 g/mol, XLogP of 5.34, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90204053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).