3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate

C49H60ClN5O8Si — CID 140756119

About 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate

3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate (PubChem CID 140756119) has the molecular formula C49H60ClN5O8Si and a molecular weight of 910.58 g/mol. Its IUPAC name is 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate
• PubChem CID: 140756119
• Molecular Formula: C49H60ClN5O8Si
• Molecular Weight: 910.58 g/mol
• Exact Mass: 909.39
• IUPAC Name: 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate
• SMILES: COc1cc(NC(=O)OCCCc2ccc(-c3ccccc3)c(NC(=O)O[C@H]3CN4CCC3CC4)c2)c(Cl)cc1CNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C49H60ClN5O8Si/c1-49(2,3)64(5,6)63-43(36-16-18-41(56)46-37(36)17-19-45(57)54-46)29-51-28-34-26-38(50)40(27-42(34)60-4)53-47(58)61-24-10-11-31-14-15-35(32-12-8-7-9-13-32)39(25-31)52-48(59)62-44-30-55-22-20-33(44)21-23-55/h7-9,12-19,25-27,33,43-44,51,56H,10-11,20-24,28-30H2,1-6H3,(H,52,59)(H,53,58)(H,54,57)/t43-,44-/m0/s1
• InChIKey: CMRQHXJHNWPNGR-CXNSMIOJSA-N
• XLogP: 10.24
• TPSA: 163.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.58
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	5
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 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate?

The IUPAC name of 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate (CID 140756119) is 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate.

What is the SMILES notation for 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate?

The canonical SMILES for 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate is COc1cc(NC(=O)OCCCc2ccc(-c3ccccc3)c(NC(=O)O[C@H]3CN4CCC3CC4)c2)c(Cl)cc1CNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate?

The InChIKey is CMRQHXJHNWPNGR-CXNSMIOJSA-N. The full InChI is InChI=1S/C49H60ClN5O8Si/c1-49(2,3)64(5,6)63-43(36-16-18-41(56)46-37(36)17-19-45(57)54-46)29-51-28-34-26-38(50)40(27-42(34)60-4)53-47(58)61-24-10-11-31-14-15-35(32-12-8-7-9-13-32)39(25-31)52-48(59)62-44-30-55-22-20-33(44)21-23-55/h7-9,12-19,25-27,33,43-44,51,56H,10-11,20-24,28-30H2,1-6H3,(H,52,59)(H,53,58)(H,54,57)/t43-,44-/m0/s1.

What are the key properties of 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate?

3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate has a molecular weight of 910.58 g/mol, XLogP of 10.24, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamate is sourced from PubChem (CID 140756119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).