8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C42H56N3O7+ — CID 153305562

About 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 153305562) has the molecular formula C42H56N3O7+ and a molecular weight of 714.92 g/mol. Its IUPAC name is 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
• PubChem CID: 153305562
• Molecular Formula: C42H56N3O7+
• Molecular Weight: 714.92 g/mol
• Exact Mass: 714.41
• IUPAC Name: 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
• SMILES: Cc1cc(C(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)ccc1OCCC[N+]12CCC(CC1)[C@@H](OCC(O)(c1ccccc1)C1CCCC1)C2
• InChI: InChI=1S/C42H55N3O7/c1-28-21-31(29(2)43-24-37(47)35-22-34(46)23-36-41(35)51-26-40(48)44-36)13-14-38(28)50-20-8-17-45-18-15-30(16-19-45)39(25-45)52-27-42(49,33-11-6-7-12-33)32-9-4-3-5-10-32/h3-5,9-10,13-14,21-23,29-30,33,37,39,43,47,49H,6-8,11-12,15-20,24-27H2,1-2H3,(H-,44,46,48)/p+1/t29?,30?,37-,39-,42?,45?/m0/s1
• InChIKey: VDOXIIOXPGHCLV-XFHGKVGGSA-O
• XLogP: 5.89
• TPSA: 129.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.92
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
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 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

The IUPAC name of 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 153305562) is 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is Cc1cc(C(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)ccc1OCCC[N+]12CCC(CC1)[C@@H](OCC(O)(c1ccccc1)C1CCCC1)C2.

What is the InChIKey of 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

The InChIKey is VDOXIIOXPGHCLV-XFHGKVGGSA-O. The full InChI is InChI=1S/C42H55N3O7/c1-28-21-31(29(2)43-24-37(47)35-22-34(46)23-36-41(35)51-26-40(48)44-36)13-14-38(28)50-20-8-17-45-18-15-30(16-19-45)39(25-45)52-27-42(49,33-11-6-7-12-33)32-9-4-3-5-10-32/h3-5,9-10,13-14,21-23,29-30,33,37,39,43,47,49H,6-8,11-12,15-20,24-27H2,1-2H3,(H-,44,46,48)/p+1/t29?,30?,37-,39-,42?,45?/m0/s1.

What are the key properties of 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 714.92 g/mol, XLogP of 5.89, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-2-[1-[4-[3-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 153305562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).