1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate

C47H58N6O6Si — CID 131744548

About 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate

1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 131744548) has the molecular formula C47H58N6O6Si and a molecular weight of 831.10 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
• PubChem CID: 131744548
• Molecular Formula: C47H58N6O6Si
• Molecular Weight: 831.10 g/mol
• Exact Mass: 830.42
• IUPAC Name: 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cn1)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C47H58N6O6Si/c1-46(2,3)60(4,5)59-41(37-18-20-40(54)44-38(37)19-21-43(56)52-44)31-48-29-34-15-16-35(30-49-34)50-42(55)13-9-10-32-14-17-36(33-11-7-6-8-12-33)39(28-32)51-45(57)58-47-22-25-53(26-23-47)27-24-47/h6-8,11-12,14-21,28,30,41,48,54H,9-10,13,22-27,29,31H2,1-5H3,(H,50,55)(H,51,57)(H,52,56)/t41-/m0/s1
• InChIKey: LJIRUFSMUQGLCY-RWYGWLOXSA-N
• XLogP: 8.90
• TPSA: 157.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.10
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 131744548) is 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cn1)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The InChIKey is LJIRUFSMUQGLCY-RWYGWLOXSA-N. The full InChI is InChI=1S/C47H58N6O6Si/c1-46(2,3)60(4,5)59-41(37-18-20-40(54)44-38(37)19-21-43(56)52-44)31-48-29-34-15-16-35(30-49-34)50-42(55)13-9-10-32-14-17-36(33-11-7-6-8-12-33)39(28-32)51-45(57)58-47-22-25-53(26-23-47)27-24-47/h6-8,11-12,14-21,28,30,41,48,54H,9-10,13,22-27,29,31H2,1-5H3,(H,50,55)(H,51,57)(H,52,56)/t41-/m0/s1.

What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate?

1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 831.10 g/mol, XLogP of 8.90, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 131744548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).