5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide

C43H56BrN3O7 — CID 160627565

About 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide

5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (PubChem CID 160627565) has the molecular formula C43H56BrN3O7 and a molecular weight of 806.84 g/mol. Its IUPAC name is 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• PubChem CID: 160627565
• Molecular Formula: C43H56BrN3O7
• Molecular Weight: 806.84 g/mol
• Exact Mass: 805.33
• IUPAC Name: 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• SMILES: C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(OCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)c(CO)c1.[Br-]
• InChI: InChI=1S/C43H55N3O7.BrH/c1-29(44-25-38(49)35-13-15-37(48)42-36(35)14-17-41(50)45-42)31-12-16-39(32(24-31)27-47)52-23-7-20-46-21-18-30(19-22-46)40(26-46)53-28-43(51,34-10-5-6-11-34)33-8-3-2-4-9-33;/h2-4,8-9,12-17,24,29-30,34,38,40,44,47,49,51H,5-7,10-11,18-23,25-28H2,1H3,(H-,45,48,50);1H/t29-,30?,38-,40-,43+,46?;/m0./s1
• InChIKey: QIVVHAPDDYGUIZ-GQNGHVSZSA-N
• XLogP: 2.59
• TPSA: 144.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.84
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

The IUPAC name of 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (CID 160627565) is 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

What is the SMILES notation for 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

The canonical SMILES for 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide is C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(OCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)c(CO)c1.[Br-].

What is the InChIKey of 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

The InChIKey is QIVVHAPDDYGUIZ-GQNGHVSZSA-N. The full InChI is InChI=1S/C43H55N3O7.BrH/c1-29(44-25-38(49)35-13-15-37(48)42-36(35)14-17-41(50)45-42)31-12-16-39(32(24-31)27-47)52-23-7-20-46-21-18-30(19-22-46)40(26-46)53-28-43(51,34-10-5-6-11-34)33-8-3-2-4-9-33;/h2-4,8-9,12-17,24,29-30,34,38,40,44,47,49,51H,5-7,10-11,18-23,25-28H2,1H3,(H-,45,48,50);1H/t29-,30?,38-,40-,43+,46?;/m0./s1.

What are the key properties of 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide has a molecular weight of 806.84 g/mol, XLogP of 2.59, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[(1S)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-(hydroxymethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide is sourced from PubChem (CID 160627565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).