(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate

C55H61N5O9 — CID 122489170

About (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 122489170) has the molecular formula C55H61N5O9 and a molecular weight of 936.12 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 122489170
• Molecular Formula: C55H61N5O9
• Molecular Weight: 936.12 g/mol
• Exact Mass: 935.45
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CCC(NC(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
• InChI: InChI=1S/C55H61N5O9/c61-48-24-22-46(47-23-25-50(63)59-52(47)48)49(62)33-56-29-26-37-14-16-40(17-15-37)53(65)58-44-20-18-43(19-21-44)57-51(64)36-68-45-13-7-12-42(32-45)55(67,41-10-5-2-6-11-41)54(66)69-35-39-27-30-60(31-28-39)34-38-8-3-1-4-9-38/h1-17,22-25,32,39,43-44,49,56,61-62,67H,18-21,26-31,33-36H2,(H,57,64)(H,58,65)(H,59,63)/t43?,44?,49-,55-/m0/s1
• InChIKey: NZTLUJPCILALLN-WMICUJHSSA-N
• XLogP: 6.03
• TPSA: 202.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	936.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 122489170) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CCC(NC(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The InChIKey is NZTLUJPCILALLN-WMICUJHSSA-N. The full InChI is InChI=1S/C55H61N5O9/c61-48-24-22-46(47-23-25-50(63)59-52(47)48)49(62)33-56-29-26-37-14-16-40(17-15-37)53(65)58-44-20-18-43(19-21-44)57-51(64)36-68-45-13-7-12-42(32-45)55(67,41-10-5-2-6-11-41)54(66)69-35-39-27-30-60(31-28-39)34-38-8-3-1-4-9-38/h1-17,22-25,32,39,43-44,49,56,61-62,67H,18-21,26-31,33-36H2,(H,57,64)(H,58,65)(H,59,63)/t43?,44?,49-,55-/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 936.12 g/mol, XLogP of 6.03, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122489170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).