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

C43H56N3O6+ — CID 153305554

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

5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 153305554) has the molecular formula C43H56N3O6+ and a molecular weight of 710.94 g/mol. Its IUPAC name is 5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 153305554
• Molecular Formula: C43H56N3O6+
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.42
• IUPAC Name: 5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: Cc1cc([C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCC[N+]12CCC(CC1)[C@@H](OCC(O)(c1ccccc1)C1CCCC1)C2
• InChI: InChI=1S/C43H55N3O6/c1-29-25-32(30(2)44-26-38(48)35-14-16-37(47)42-36(35)15-18-41(49)45-42)13-17-39(29)51-24-8-21-46-22-19-31(20-23-46)40(27-46)52-28-43(50,34-11-6-7-12-34)33-9-4-3-5-10-33/h3-5,9-10,13-18,25,30-31,34,38,40,44,48,50H,6-8,11-12,19-24,26-28H2,1-2H3,(H-,45,47,49)/p+1/t30-,31?,38+,40+,43?,46?/m1/s1
• InChIKey: ACAGTFJRFQBZRV-XWDQJMMVSA-O
• XLogP: 6.40
• TPSA: 124.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 153305554) is 5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

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

The canonical SMILES for 5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is Cc1cc([C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCC[N+]12CCC(CC1)[C@@H](OCC(O)(c1ccccc1)C1CCCC1)C2.

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

The InChIKey is ACAGTFJRFQBZRV-XWDQJMMVSA-O. The full InChI is InChI=1S/C43H55N3O6/c1-29-25-32(30(2)44-26-38(48)35-14-16-37(47)42-36(35)15-18-41(49)45-42)13-17-39(29)51-24-8-21-46-22-19-31(20-23-46)40(27-46)52-28-43(50,34-11-6-7-12-34)33-9-4-3-5-10-33/h3-5,9-10,13-18,25,30-31,34,38,40,44,48,50H,6-8,11-12,19-24,26-28H2,1-2H3,(H-,45,47,49)/p+1/t30-,31?,38+,40+,43?,46?/m1/s1.

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

5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 710.94 g/mol, XLogP of 6.40, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethyl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 153305554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).