2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid

C44H52ClN3O9 — CID 146401665

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid

2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 146401665) has the molecular formula C44H52ClN3O9 and a molecular weight of 802.36 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 146401665
• Molecular Formula: C44H52ClN3O9
• Molecular Weight: 802.36 g/mol
• Exact Mass: 801.34
• IUPAC Name: 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(OCC(=O)OCCCc2cccc(C3(C(=O)O)CCCCC3C3CN4CCC3CC4)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C44H52ClN3O9/c1-55-38-22-39(35(45)21-29(38)23-46-24-37(50)31-10-12-36(49)42-32(31)11-13-40(51)47-42)57-26-41(52)56-19-5-7-27-6-4-8-30(20-27)44(43(53)54)16-3-2-9-34(44)33-25-48-17-14-28(33)15-18-48/h4,6,8,10-13,20-22,28,33-34,37,46,49-50H,2-3,5,7,9,14-19,23-26H2,1H3,(H,47,51)(H,53,54)/t33?,34?,37-,44?/m0/s1
• InChIKey: CAPQNVWRZPGDOS-CKNDALSXSA-N
• XLogP: 6.13
• TPSA: 170.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.36
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid (CID 146401665) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid is COc1cc(OCC(=O)OCCCc2cccc(C3(C(=O)O)CCCCC3C3CN4CCC3CC4)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is CAPQNVWRZPGDOS-CKNDALSXSA-N. The full InChI is InChI=1S/C44H52ClN3O9/c1-55-38-22-39(35(45)21-29(38)23-46-24-37(50)31-10-12-36(49)42-32(31)11-13-40(51)47-42)57-26-41(52)56-19-5-7-27-6-4-8-30(20-27)44(43(53)54)16-3-2-9-34(44)33-25-48-17-14-28(33)15-18-48/h4,6,8,10-13,20-22,28,33-34,37,46,49-50H,2-3,5,7,9,14-19,23-26H2,1H3,(H,47,51)(H,53,54)/t33?,34?,37-,44?/m0/s1.

What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid?

2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 802.36 g/mol, XLogP of 6.13, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).