[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate

C40H50ClN3O6 — CID 118352790

About [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate

[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate (PubChem CID 118352790) has the molecular formula C40H50ClN3O6 and a molecular weight of 704.31 g/mol. Its IUPAC name is [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
• PubChem CID: 118352790
• Molecular Formula: C40H50ClN3O6
• Molecular Weight: 704.31 g/mol
• Exact Mass: 703.34
• IUPAC Name: [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
• SMILES: O=C(OCC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)C(O)(c1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C40H50ClN3O6/c41-32-15-13-31(14-16-32)40(49,30-11-7-6-8-12-30)39(48)50-28-29-21-25-44(26-22-29)24-10-5-3-1-2-4-9-23-42-27-36(46)33-17-19-35(45)38-34(33)18-20-37(47)43-38/h6-8,11-20,29,36,42,45-46,49H,1-5,9-10,21-28H2,(H,43,47)/t36-,40?/m0/s1
• InChIKey: LQCGHKHXQJSAMF-VAHCSYLASA-N
• XLogP: 6.43
• TPSA: 135.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.31
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?

The IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate (CID 118352790) is [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?

The canonical SMILES for [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate is O=C(OCC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)C(O)(c1ccccc1)c1ccc(Cl)cc1.

What is the InChIKey of [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?

The InChIKey is LQCGHKHXQJSAMF-VAHCSYLASA-N. The full InChI is InChI=1S/C40H50ClN3O6/c41-32-15-13-31(14-16-32)40(49,30-11-7-6-8-12-30)39(48)50-28-29-21-25-44(26-22-29)24-10-5-3-1-2-4-9-23-42-27-36(46)33-17-19-35(45)38-34(33)18-20-37(47)43-38/h6-8,11-20,29,36,42,45-46,49H,1-5,9-10,21-28H2,(H,43,47)/t36-,40?/m0/s1.

What are the key properties of [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?

[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate has a molecular weight of 704.31 g/mol, XLogP of 6.43, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 118352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).