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

C40H53N4O7+ — CID 153305532

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

N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide (PubChem CID 153305532) has the molecular formula C40H53N4O7+ and a molecular weight of 701.89 g/mol. Its IUPAC name is N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide
• PubChem CID: 153305532
• Molecular Formula: C40H53N4O7+
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.39
• IUPAC Name: N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide
• 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
• InChI: InChI=1S/C40H52N4O7/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)/p+1/t29?,32?,34?,37-,38-,40?,44?/m0/s1
• InChIKey: AKHHQCNXYMQDJK-AMCYWFBISA-O
• XLogP: 4.44
• TPSA: 149.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	4.44
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-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide?

The IUPAC name of N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide (CID 153305532) is N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide.

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

The canonical SMILES for N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide 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.

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

The InChIKey is AKHHQCNXYMQDJK-AMCYWFBISA-O. The full InChI is InChI=1S/C40H52N4O7/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)/p+1/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-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide?

N-[4-[[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]phenyl]-3-[(3R)-3-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide has a molecular weight of 701.89 g/mol, XLogP of 4.44, 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-[2-hydroxy-2-(3-methoxycyclopentyl)-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propanamide is sourced from PubChem (CID 153305532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).