3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide

C41H51BrN4O7 — CID 160986492

About 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide

3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide (PubChem CID 160986492) has the molecular formula C41H51BrN4O7 and a molecular weight of 791.78 g/mol. Its IUPAC name is 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide.

Molecular Properties

• Compound Name: 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide
• PubChem CID: 160986492
• Molecular Formula: C41H51BrN4O7
• Molecular Weight: 791.78 g/mol
• Exact Mass: 790.29
• IUPAC Name: 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide
• SMILES: COc1cc(NC(=O)CC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)ccc1NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.[Br-]
• InChI: InChI=1S/C41H50N4O7.BrH/c1-51-36-23-30(11-14-33(36)42-24-35(47)31-12-15-34(46)40-32(31)13-16-38(48)44-40)43-39(49)19-22-45-20-17-27(18-21-45)37(25-45)52-26-41(50,29-9-5-6-10-29)28-7-3-2-4-8-28;/h2-4,7-8,11-16,23,27,29,35,37,42,47,50H,5-6,9-10,17-22,24-26H2,1H3,(H2-,43,44,46,48,49);1H/t27?,35-,37-,41+,45?;/m0./s1
• InChIKey: ZALHSPJEBKPKBE-YLIHISLUSA-N
• XLogP: 2.42
• TPSA: 153.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.78
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide?

The IUPAC name of 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide (CID 160986492) is 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide.

What is the SMILES notation for 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide?

The canonical SMILES for 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide is COc1cc(NC(=O)CC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)ccc1NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.[Br-].

What is the InChIKey of 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide?

The InChIKey is ZALHSPJEBKPKBE-YLIHISLUSA-N. The full InChI is InChI=1S/C41H50N4O7.BrH/c1-51-36-23-30(11-14-33(36)42-24-35(47)31-12-15-34(46)40-32(31)13-16-38(48)44-40)43-39(49)19-22-45-20-17-27(18-21-45)37(25-45)52-26-41(50,29-9-5-6-10-29)28-7-3-2-4-8-28;/h2-4,7-8,11-16,23,27,29,35,37,42,47,50H,5-6,9-10,17-22,24-26H2,1H3,(H2-,43,44,46,48,49);1H/t27?,35-,37-,41+,45?;/m0./s1.

What are the key properties of 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide?

3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide has a molecular weight of 791.78 g/mol, XLogP of 2.42, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-3-methoxyphenyl]propanamide bromide is sourced from PubChem (CID 160986492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).