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

C54H59N5O9 — CID 122489246

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 122489246) has the molecular formula C54H59N5O9 and a molecular weight of 922.09 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]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-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 122489246
• Molecular Formula: C54H59N5O9
• Molecular Weight: 922.09 g/mol
• Exact Mass: 921.43
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]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(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
• InChI: InChI=1S/C54H59N5O9/c60-47-24-22-45(46-23-25-49(62)58-51(46)47)48(61)32-55-31-36-14-16-39(17-15-36)52(64)57-43-20-18-42(19-21-43)56-50(63)35-67-44-13-7-12-41(30-44)54(66,40-10-5-2-6-11-40)53(65)68-34-38-26-28-59(29-27-38)33-37-8-3-1-4-9-37/h1-17,22-25,30,38,42-43,48,55,60-61,66H,18-21,26-29,31-35H2,(H,56,63)(H,57,64)(H,58,62)/t42?,43?,48-,54-/m0/s1
• InChIKey: BMFRSNMTFVAFBG-SINWEHINSA-N
• XLogP: 5.98
• TPSA: 202.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.09
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]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-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 122489246) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]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-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]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-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]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(CNC[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-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The InChIKey is BMFRSNMTFVAFBG-SINWEHINSA-N. The full InChI is InChI=1S/C54H59N5O9/c60-47-24-22-45(46-23-25-49(62)58-51(46)47)48(61)32-55-31-36-14-16-39(17-15-36)52(64)57-43-20-18-42(19-21-43)56-50(63)35-67-44-13-7-12-41(30-44)54(66,40-10-5-2-6-11-40)53(65)68-34-38-26-28-59(29-27-38)33-37-8-3-1-4-9-37/h1-17,22-25,30,38,42-43,48,55,60-61,66H,18-21,26-29,31-35H2,(H,56,63)(H,57,64)(H,58,62)/t42?,43?,48-,54-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 922.09 g/mol, XLogP of 5.98, 18 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-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122489246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).