[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate

C38H49N3O6S — CID 118352830

About [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate

[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate (PubChem CID 118352830) has the molecular formula C38H49N3O6S and a molecular weight of 675.89 g/mol. Its IUPAC name is [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate.

Molecular Properties

• Compound Name: [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
• PubChem CID: 118352830
• Molecular Formula: C38H49N3O6S
• Molecular Weight: 675.89 g/mol
• Exact Mass: 675.33
• IUPAC Name: [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
• SMILES: O=C(OCC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)C(O)(c1ccccc1)c1ccsc1
• InChI: InChI=1S/C38H49N3O6S/c42-33-15-13-31(32-14-16-35(44)40-36(32)33)34(43)25-39-20-9-4-2-1-3-5-10-21-41-22-17-28(18-23-41)26-47-37(45)38(46,30-19-24-48-27-30)29-11-7-6-8-12-29/h6-8,11-16,19,24,27-28,34,39,42-43,46H,1-5,9-10,17-18,20-23,25-26H2,(H,40,44)
• InChIKey: DMQIKHZCSCIDFU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 135.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.89
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate?

The IUPAC name of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate (CID 118352830) is [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate.

What is the SMILES notation for [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate?

The canonical SMILES for [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate is O=C(OCC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)C(O)(c1ccccc1)c1ccsc1.

What is the InChIKey of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate?

The InChIKey is DMQIKHZCSCIDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O6S/c42-33-15-13-31(32-14-16-35(44)40-36(32)33)34(43)25-39-20-9-4-2-1-3-5-10-21-41-22-17-28(18-23-41)26-47-37(45)38(46,30-19-24-48-27-30)29-11-7-6-8-12-29/h6-8,11-16,19,24,27-28,34,39,42-43,46H,1-5,9-10,17-18,20-23,25-26H2,(H,40,44).

What are the key properties of [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate?

[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate has a molecular weight of 675.89 g/mol, XLogP of 5.84, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate is sourced from PubChem (CID 118352830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).