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

C33H48N3O6+ — CID 160676195

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

N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 160676195) has the molecular formula C33H48N3O6+ and a molecular weight of 582.76 g/mol. Its IUPAC name is N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 160676195
• Molecular Formula: C33H48N3O6+
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.35
• IUPAC Name: N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: CC(NC[C@H](O)c1ccc(O)c(NC=O)c1)OCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2
• InChI: InChI=1S/C33H47N3O6/c1-24(34-20-31(39)26-11-12-30(38)29(19-26)35-23-37)41-18-17-36-15-13-25(14-16-36)32(21-36)42-22-33(40,28-9-5-6-10-28)27-7-3-2-4-8-27/h2-4,7-8,11-12,19,23-25,28,31-32,34,39-40H,5-6,9-10,13-18,20-22H2,1H3,(H-,35,37,38)/p+1/t24?,25?,31-,32-,33+,36?/m0/s1
• InChIKey: RNOGYGQLPGYUMC-KEIPMZAPSA-O
• XLogP: 3.65
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 160676195) is N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

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

The canonical SMILES for N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is CC(NC[C@H](O)c1ccc(O)c(NC=O)c1)OCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2.

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

The InChIKey is RNOGYGQLPGYUMC-KEIPMZAPSA-O. The full InChI is InChI=1S/C33H47N3O6/c1-24(34-20-31(39)26-11-12-30(38)29(19-26)35-23-37)41-18-17-36-15-13-25(14-16-36)32(21-36)42-22-33(40,28-9-5-6-10-28)27-7-3-2-4-8-27/h2-4,7-8,11-12,19,23-25,28,31-32,34,39-40H,5-6,9-10,13-18,20-22H2,1H3,(H-,35,37,38)/p+1/t24?,25?,31-,32-,33+,36?/m0/s1.

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

N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 582.76 g/mol, XLogP of 3.65, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 160676195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).