(S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C29H35N2O2+ — CID 15424165

IUPAC(S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1C[N+]2(Cc3ccc(C)cc3C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H35N2O2/c1-5-21-17-31(18-23-7-6-19(2)14-20(23)3)13-11-22(21)15-28(31)29(32)25-10-12-30-27-9-8-24(33-4)16-26(25)27/h5-10,12,14,16,21-22,28-29,32H,1,11,13,15,17-18H2,2-4H3/q+1/t21-,22-,28+,29-,31?/m0/s1
InChIKeyHTBKNJQEFWUXHZ-PAXRQQJESA-N
MW443.61 g/mol
LogP5.51
Rot. Bonds6

About (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 15424165) has the molecular formula C29H35N2O2+ and a molecular weight of 443.61 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID15424165
Molecular FormulaC29H35N2O2+
Molecular Weight443.61 g/mol
Exact Mass443.27
IUPAC Name(S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1C[N+]2(Cc3ccc(C)cc3C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H35N2O2/c1-5-21-17-31(18-23-7-6-19(2)14-20(23)3)13-11-22(21)15-28(31)29(32)25-10-12-30-27-9-8-24(33-4)16-26(25)27/h5-10,12,14,16,21-22,28-29,32H,1,11,13,15,17-18H2,2-4H3/q+1/t21-,22-,28+,29-,31?/m0/s1
InChIKeyHTBKNJQEFWUXHZ-PAXRQQJESA-N
XLogP5.51
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-[(1S,2R,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol iodide
CID 23622708
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(R)-[5-ethenyl-1-[(2-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 53377648
(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124909823
[1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 4130966
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315
(R)-[(1S,2R,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124748861
(S)-[5-ethenyl-1-[(3-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 89493465
(R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
CID 162339430
(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101457921
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101457923
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 118906865

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 15424165) is (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1C[N+]2(Cc3ccc(C)cc3C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is HTBKNJQEFWUXHZ-PAXRQQJESA-N. The full InChI is InChI=1S/C29H35N2O2/c1-5-21-17-31(18-23-7-6-19(2)14-20(23)3)13-11-22(21)15-28(31)29(32)25-10-12-30-27-9-8-24(33-4)16-26(25)27/h5-10,12,14,16,21-22,28-29,32H,1,11,13,15,17-18H2,2-4H3/q+1/t21-,22-,28+,29-,31?/m0/s1.
What are the key properties of (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 443.61 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 15424165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).