[1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C44H57N3O6 — CID 123962903

About [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

[1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 123962903) has the molecular formula C44H57N3O6 and a molecular weight of 723.95 g/mol. Its IUPAC name is [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• PubChem CID: 123962903
• Molecular Formula: C44H57N3O6
• Molecular Weight: 723.95 g/mol
• Exact Mass: 723.42
• IUPAC Name: [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• SMILES: O=C(OCC1CCN(Cc2ccc(CCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1)C(O)(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C44H57N3O6/c48-39-22-20-37(38-21-23-41(50)46-42(38)39)40(49)29-45-26-10-2-1-5-11-32-16-18-33(19-17-32)30-47-27-24-34(25-28-47)31-53-43(51)44(52,35-12-6-3-7-13-35)36-14-8-4-9-15-36/h3,6-7,12-13,16-23,34,36,40,45,48-49,52H,1-2,4-5,8-11,14-15,24-31H2,(H,46,50)
• InChIKey: XAWFFCGURQXFGM-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 135.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.95
LogP ≤ 5	6.88
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-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

The IUPAC name of [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 123962903) is [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

The canonical SMILES for [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OCC1CCN(Cc2ccc(CCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1)C(O)(c1ccccc1)C1CCCCC1.

What is the InChIKey of [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

The InChIKey is XAWFFCGURQXFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N3O6/c48-39-22-20-37(38-21-23-41(50)46-42(38)39)40(49)29-45-26-10-2-1-5-11-32-16-18-33(19-17-32)30-47-27-24-34(25-28-47)31-53-43(51)44(52,35-12-6-3-7-13-35)36-14-8-4-9-15-36/h3,6-7,12-13,16-23,34,36,40,45,48-49,52H,1-2,4-5,8-11,14-15,24-31H2,(H,46,50).

What are the key properties of [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

[1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 723.95 g/mol, XLogP of 6.88, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 123962903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).