1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate

C42H46N4O6 — CID 90200988

About 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90200988) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90200988
• Molecular Formula: C42H46N4O6
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.34
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: Cc1cc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc([C@@H](NC(=O)OC2CN3CCC2CC3)c2ccccc2)c1
• InChI: InChI=1S/C42H46N4O6/c1-27-22-28(16-19-43-24-37(48)34-12-14-36(47)41-35(34)13-15-39(49)44-41)10-11-32(27)26-51-33-9-5-8-31(23-33)40(30-6-3-2-4-7-30)45-42(50)52-38-25-46-20-17-29(38)18-21-46/h2-15,22-23,29,37-38,40,43,47-48H,16-21,24-26H2,1H3,(H,44,49)(H,45,50)/t37?,38?,40-/m0/s1
• InChIKey: RJIGRKFTYHQOHH-VTYWVJBTSA-N
• XLogP: 5.90
• TPSA: 136.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90200988) is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate is Cc1cc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc([C@@H](NC(=O)OC2CN3CCC2CC3)c2ccccc2)c1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is RJIGRKFTYHQOHH-VTYWVJBTSA-N. The full InChI is InChI=1S/C42H46N4O6/c1-27-22-28(16-19-43-24-37(48)34-12-14-36(47)41-35(34)13-15-39(49)44-41)10-11-32(27)26-51-33-9-5-8-31(23-33)40(30-6-3-2-4-7-30)45-42(50)52-38-25-46-20-17-29(38)18-21-46/h2-15,22-23,29,37-38,40,43,47-48H,16-21,24-26H2,1H3,(H,44,49)(H,45,50)/t37?,38?,40-/m0/s1.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate?

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 702.85 g/mol, XLogP of 5.90, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90200988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).