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

C36H52N3O7+ — CID 160946448

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

8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 160946448) has the molecular formula C36H52N3O7+ and a molecular weight of 638.83 g/mol. Its IUPAC name is 8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
• PubChem CID: 160946448
• Molecular Formula: C36H52N3O7+
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.38
• IUPAC Name: 8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
• SMILES: CCCC(NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2)OCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2
• InChI: InChI=1S/C36H51N3O7/c1-2-8-34(37-21-31(41)29-19-28(40)20-30-35(29)45-23-33(42)38-30)44-18-17-39-15-13-25(14-16-39)32(22-39)46-24-36(43,27-11-6-7-12-27)26-9-4-3-5-10-26/h3-5,9-10,19-20,25,27,31-32,34,37,41,43H,2,6-8,11-18,21-24H2,1H3,(H-,38,40,42)/p+1/t25?,31-,32-,34?,36+,39?/m0/s1
• InChIKey: SVEHHURGGNTQJA-RUFZLELYSA-O
• XLogP: 4.19
• TPSA: 129.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?

The IUPAC name of 8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 160946448) is 8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is CCCC(NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2)OCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2.

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

The InChIKey is SVEHHURGGNTQJA-RUFZLELYSA-O. The full InChI is InChI=1S/C36H51N3O7/c1-2-8-34(37-21-31(41)29-19-28(40)20-30-35(29)45-23-33(42)38-30)44-18-17-39-15-13-25(14-16-39)32(22-39)46-24-36(43,27-11-6-7-12-27)26-9-4-3-5-10-26/h3-5,9-10,19-20,25,27,31-32,34,37,41,43H,2,6-8,11-18,21-24H2,1H3,(H-,38,40,42)/p+1/t25?,31-,32-,34?,36+,39?/m0/s1.

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

8-[(1R)-2-[1-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 638.83 g/mol, XLogP of 4.19, 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-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]butylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 160946448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).