[1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C45H54N4O5 — CID 66968051

About [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66968051) has the molecular formula C45H54N4O5 and a molecular weight of 730.95 g/mol. Its IUPAC name is [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66968051
• Molecular Formula: C45H54N4O5
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.41
• IUPAC Name: [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)CC1
• InChI: InChI=1S/C45H54N4O5/c50-41(38-22-24-42(44-39(38)23-25-43(51)48-44)53-33-34-16-8-6-9-17-34)32-46-28-14-4-2-1-3-5-15-29-49-30-26-36(27-31-49)54-45(52)47-40-21-13-12-20-37(40)35-18-10-7-11-19-35/h6-13,16-25,36,41,46,50H,1-5,14-15,26-33H2,(H,47,52)(H,48,51)
• InChIKey: ABMOVYMAJDYMIC-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 115.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	8.84
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-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66968051) is [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)CC1.

What is the InChIKey of [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is ABMOVYMAJDYMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O5/c50-41(38-22-24-42(44-39(38)23-25-43(51)48-44)53-33-34-16-8-6-9-17-34)32-46-28-14-4-2-1-3-5-15-29-49-30-26-36(27-31-49)54-45(52)47-40-21-13-12-20-37(40)35-18-10-7-11-19-35/h6-13,16-25,36,41,46,50H,1-5,14-15,26-33H2,(H,47,52)(H,48,51).

What are the key properties of [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 730.95 g/mol, XLogP of 8.84, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66968051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).