N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C41H56N3O7+ — CID 158333062

About N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 158333062) has the molecular formula C41H56N3O7+ and a molecular weight of 702.91 g/mol. Its IUPAC name is N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 158333062
• Molecular Formula: C41H56N3O7+
• Molecular Weight: 702.91 g/mol
• Exact Mass: 702.41
• IUPAC Name: N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: CC(NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(OCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)c(CO)c1
• InChI: InChI=1S/C41H55N3O7/c1-29(42-24-38(48)32-12-14-37(47)36(23-32)43-28-46)31-13-15-39(33(22-31)26-45)50-21-7-18-44-19-16-30(17-20-44)40(25-44)51-27-41(49,35-10-5-6-11-35)34-8-3-2-4-9-34/h2-4,8-9,12-15,22-23,28-30,35,38,40,42,45,48-49H,5-7,10-11,16-21,24-27H2,1H3,(H-,43,46,47)/p+1/t29?,30?,38-,40-,41+,44?/m0/s1
• InChIKey: GQFYHNSBGAJMAZ-JXXQDISESA-O
• XLogP: 5.31
• TPSA: 140.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.91
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 158333062) is N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The canonical SMILES for N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is CC(NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(OCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)c(CO)c1.

What is the InChIKey of N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The InChIKey is GQFYHNSBGAJMAZ-JXXQDISESA-O. The full InChI is InChI=1S/C41H55N3O7/c1-29(42-24-38(48)32-12-14-37(47)36(23-32)43-28-46)31-13-15-39(33(22-31)26-45)50-21-7-18-44-19-16-30(17-20-44)40(25-44)51-27-41(49,35-10-5-6-11-35)34-8-3-2-4-9-34/h2-4,8-9,12-15,22-23,28-30,35,38,40,42,45,48-49H,5-7,10-11,16-21,24-27H2,1H3,(H-,43,46,47)/p+1/t29?,30?,38-,40-,41+,44?/m0/s1.

What are the key properties of N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 702.91 g/mol, XLogP of 5.31, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 158333062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).