[1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C45H52FN5O5 — CID 10259578

About [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10259578) has the molecular formula C45H52FN5O5 and a molecular weight of 761.94 g/mol. Its IUPAC name is [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 10259578
• Molecular Formula: C45H52FN5O5
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.40
• IUPAC Name: [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(Cc2cccc(CN3CCC(CCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)CC3)c2F)CC1
• InChI: InChI=1S/C45H52FN5O5/c46-43-33(29-50-24-19-31(20-25-50)8-7-23-47-28-41(53)37-15-17-40(52)44-38(37)16-18-42(54)49-44)11-6-12-34(43)30-51-26-21-35(22-27-51)56-45(55)48-39-14-5-4-13-36(39)32-9-2-1-3-10-32/h1-6,9-18,31,35,41,47,52-53H,7-8,19-30H2,(H,48,55)(H,49,54)/t41-/m0/s1
• InChIKey: YXEMCZDGFMKPBJ-RWYGWLOXSA-N
• XLogP: 7.57
• TPSA: 130.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	7.57
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-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10259578) is [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(Cc2cccc(CN3CCC(CCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)CC3)c2F)CC1.

What is the InChIKey of [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is YXEMCZDGFMKPBJ-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H52FN5O5/c46-43-33(29-50-24-19-31(20-25-50)8-7-23-47-28-41(53)37-15-17-40(52)44-38(37)16-18-42(54)49-44)11-6-12-34(43)30-51-26-21-35(22-27-51)56-45(55)48-39-14-5-4-13-36(39)32-9-2-1-3-10-32/h1-6,9-18,31,35,41,47,52-53H,7-8,19-30H2,(H,48,55)(H,49,54)/t41-/m0/s1.

What are the key properties of [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 761.94 g/mol, XLogP of 7.57, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-fluoro-3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10259578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).