(1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate

C54H70N4O9Si — CID 131749183

About (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 131749183) has the molecular formula C54H70N4O9Si and a molecular weight of 947.26 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 131749183
• Molecular Formula: C54H70N4O9Si
• Molecular Weight: 947.26 g/mol
• Exact Mass: 946.49
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: CC(C)(C)OC(=O)N(CCCCNC(=O)c1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C54H70N4O9Si/c1-52(2,3)66-51(63)58(36-46(67-68(7,8)53(4,5)6)43-24-26-45(59)48-44(43)25-27-47(60)56-48)31-16-15-30-55-49(61)40-20-17-23-42(34-40)54(64,41-21-13-10-14-22-41)50(62)65-37-39-28-32-57(33-29-39)35-38-18-11-9-12-19-38/h9-14,17-27,34,39,46,59,64H,15-16,28-33,35-37H2,1-8H3,(H,55,61)(H,56,60)/t46-,54?/m0/s1
• InChIKey: MOIRPYJLYFOJQB-LSASZJEUSA-N
• XLogP: 9.44
• TPSA: 170.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.26
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate (CID 131749183) is (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate is CC(C)(C)OC(=O)N(CCCCNC(=O)c1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate?

The InChIKey is MOIRPYJLYFOJQB-LSASZJEUSA-N. The full InChI is InChI=1S/C54H70N4O9Si/c1-52(2,3)66-51(63)58(36-46(67-68(7,8)53(4,5)6)43-24-26-45(59)48-44(43)25-27-47(60)56-48)31-16-15-30-55-49(61)40-20-17-23-42(34-40)54(64,41-21-13-10-14-22-41)50(62)65-37-39-28-32-57(33-29-39)35-38-18-11-9-12-19-38/h9-14,17-27,34,39,46,59,64H,15-16,28-33,35-37H2,1-8H3,(H,55,61)(H,56,60)/t46-,54?/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 947.26 g/mol, XLogP of 9.44, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 131749183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).