[1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate

C41H53N3O5 — CID 71491457

About [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate

[1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate (PubChem CID 71491457) has the molecular formula C41H53N3O5 and a molecular weight of 667.89 g/mol. Its IUPAC name is [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate.

Molecular Properties

• Compound Name: [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate
• PubChem CID: 71491457
• Molecular Formula: C41H53N3O5
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.40
• IUPAC Name: [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate
• SMILES: O=C(OCC1CCN(CCCCCCCCCNC[C@H](O)c2cc(=O)[nH]c3ccccc23)CC1)C(O)(Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H53N3O5/c45-38(36-28-39(46)43-37-21-13-12-20-35(36)37)30-42-24-14-4-2-1-3-5-15-25-44-26-22-33(23-27-44)31-49-40(47)41(48,34-18-10-7-11-19-34)29-32-16-8-6-9-17-32/h6-13,16-21,28,33,38,42,45,48H,1-5,14-15,22-27,29-31H2,(H,43,46)/t38-,41?/m0/s1
• InChIKey: UPSMRDHYRIZAFR-OTKZQKHGSA-N
• XLogP: 6.27
• TPSA: 114.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
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 [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate?

The IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate (CID 71491457) is [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate.

What is the SMILES notation for [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate?

The canonical SMILES for [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate is O=C(OCC1CCN(CCCCCCCCCNC[C@H](O)c2cc(=O)[nH]c3ccccc23)CC1)C(O)(Cc1ccccc1)c1ccccc1.

What is the InChIKey of [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate?

The InChIKey is UPSMRDHYRIZAFR-OTKZQKHGSA-N. The full InChI is InChI=1S/C41H53N3O5/c45-38(36-28-39(46)43-37-21-13-12-20-35(36)37)30-42-24-14-4-2-1-3-5-15-25-44-26-22-33(23-27-44)31-49-40(47)41(48,34-18-10-7-11-19-34)29-32-16-8-6-9-17-32/h6-13,16-21,28,33,38,42,45,48H,1-5,14-15,22-27,29-31H2,(H,43,46)/t38-,41?/m0/s1.

What are the key properties of [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate?

[1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate has a molecular weight of 667.89 g/mol, XLogP of 6.27, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[(2R)-2-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2,3-diphenylpropanoate is sourced from PubChem (CID 71491457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).