N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide

C40H53BrN4O7 — CID 157142000

About N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide

N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide (PubChem CID 157142000) has the molecular formula C40H53BrN4O7 and a molecular weight of 781.79 g/mol. Its IUPAC name is N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide.

Molecular Properties

• Compound Name: N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide
• PubChem CID: 157142000
• Molecular Formula: C40H53BrN4O7
• Molecular Weight: 781.79 g/mol
• Exact Mass: 780.31
• IUPAC Name: N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide
• SMILES: COC1CCC([C@@](O)(CO[C@H]2C[N+]3(CCC(=O)Nc4ccc(CNC[C@H](O)c5ccc(O)c(NC=O)c5)cc4)CCC2CC3)c2ccccc2)C1.[Br-]
• InChI: InChI=1S/C40H52N4O7.BrH/c1-50-34-13-10-32(22-34)40(49,31-5-3-2-4-6-31)26-51-38-25-44(18-15-29(38)16-19-44)20-17-39(48)43-33-11-7-28(8-12-33)23-41-24-37(47)30-9-14-36(46)35(21-30)42-27-45;/h2-9,11-12,14,21,27,29,32,34,37-38,41,47,49H,10,13,15-20,22-26H2,1H3,(H2-,42,43,45,46,48);1H/t29?,32?,34?,37-,38-,40+,44?;/m0./s1
• InChIKey: XPXANGLURPQGMI-QMICDDLOSA-N
• XLogP: 1.44
• TPSA: 149.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.79
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide?

The IUPAC name of N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide (CID 157142000) is N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide.

What is the SMILES notation for N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide?

The canonical SMILES for N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide is COC1CCC([C@@](O)(CO[C@H]2C[N+]3(CCC(=O)Nc4ccc(CNC[C@H](O)c5ccc(O)c(NC=O)c5)cc4)CCC2CC3)c2ccccc2)C1.[Br-].

What is the InChIKey of N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide?

The InChIKey is XPXANGLURPQGMI-QMICDDLOSA-N. The full InChI is InChI=1S/C40H52N4O7.BrH/c1-50-34-13-10-32(22-34)40(49,31-5-3-2-4-6-31)26-51-38-25-44(18-15-29(38)16-19-44)20-17-39(48)43-33-11-7-28(8-12-33)23-41-24-37(47)30-9-14-36(46)35(21-30)42-27-45;/h2-9,11-12,14,21,27,29,32,34,37-38,41,47,49H,10,13,15-20,22-26H2,1H3,(H2-,42,43,45,46,48);1H/t29?,32?,34?,37-,38-,40+,44?;/m0./s1.

What are the key properties of N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide?

N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide has a molecular weight of 781.79 g/mol, XLogP of 1.44, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[(2S)-2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide bromide is sourced from PubChem (CID 157142000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).