8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C41H54N3O5+ — CID 135139786

IUPAC8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](NCCc1cc(O)cc2c1OCC(=O)N2)c1ccc(OCCC[N+]23CCC(CC2)[C@H](OCC(c2ccccc2)C2CCCC2)C3)cc1
InChIInChI=1S/C41H53N3O5/c1-29(42-19-16-34-24-35(45)25-38-41(34)49-28-40(46)43-38)30-12-14-36(15-13-30)47-23-7-20-44-21-17-33(18-22-44)39(26-44)48-27-37(32-10-5-6-11-32)31-8-3-2-4-9-31/h2-4,8-9,12-15,24-25,29,32-33,37,39,42H,5-7,10-11,16-23,26-28H2,1H3,(H-,43,45,46)/p+1/t29-,33?,37?,39-,44?/m1/s1
InChIKeyMLRHTOOSYJGKLD-REROTIGZSA-O
MW668.90 g/mol
LogP6.98
Rot. Bonds15

About 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 135139786) has the molecular formula C41H54N3O5+ and a molecular weight of 668.90 g/mol. Its IUPAC name is 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID135139786
Molecular FormulaC41H54N3O5+
Molecular Weight668.90 g/mol
Exact Mass668.41
IUPAC Name8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](NCCc1cc(O)cc2c1OCC(=O)N2)c1ccc(OCCC[N+]23CCC(CC2)[C@H](OCC(c2ccccc2)C2CCCC2)C3)cc1
InChIInChI=1S/C41H53N3O5/c1-29(42-19-16-34-24-35(45)25-38-41(34)49-28-40(46)43-38)30-12-14-36(15-13-30)47-23-7-20-44-21-17-33(18-22-44)39(26-44)48-27-37(32-10-5-6-11-32)31-8-3-2-4-9-31/h2-4,8-9,12-15,24-25,29,32-33,37,39,42H,5-7,10-11,16-23,26-28H2,1H3,(H-,43,45,46)/p+1/t29-,33?,37?,39-,44?/m1/s1
InChIKeyMLRHTOOSYJGKLD-REROTIGZSA-O
XLogP6.98
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

8-[2-[[1-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]-2-methylpropan-2-yl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 135138913
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
8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-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;hydrobromide
CID 158052163
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
N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide
CID 161442430
5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
CID 159706406
4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid
CID 137446050
5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 155249641
8-[(1R)-2-[[4-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]-2-oxobutyl]-3-methylphenyl]methylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one bromide
CID 161044579
5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 149454469
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate
CID 66827995
4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
CID 11626717

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 135139786) is 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is C[C@@H](NCCc1cc(O)cc2c1OCC(=O)N2)c1ccc(OCCC[N+]23CCC(CC2)[C@H](OCC(c2ccccc2)C2CCCC2)C3)cc1.
What is the InChIKey of 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is MLRHTOOSYJGKLD-REROTIGZSA-O. The full InChI is InChI=1S/C41H53N3O5/c1-29(42-19-16-34-24-35(45)25-38-41(34)49-28-40(46)43-38)30-12-14-36(15-13-30)47-23-7-20-44-21-17-33(18-22-44)39(26-44)48-27-37(32-10-5-6-11-32)31-8-3-2-4-9-31/h2-4,8-9,12-15,24-25,29,32-33,37,39,42H,5-7,10-11,16-23,26-28H2,1H3,(H-,43,45,46)/p+1/t29-,33?,37?,39-,44?/m1/s1.
What are the key properties of 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 668.90 g/mol, XLogP of 6.98, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[(1R)-1-[4-[3-[(3S)-3-(2-cyclopentyl-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]ethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135139786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).