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

C27H30BrN2O2+ — CID 124909823

IUPAC(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H30BrN2O2/c1-3-18-16-30(17-20-6-4-5-7-24(20)28)13-11-19(18)14-26(30)27(31)22-10-12-29-25-9-8-21(32-2)15-23(22)25/h3-10,12,15,18-19,26-27,31H,1,11,13-14,16-17H2,2H3/q+1/t18-,19+,26-,27+,30+/m1/s1
InChIKeyXVQMMBCGLUVWHV-KTPQDUIMSA-N
MW494.45 g/mol
LogP5.65
Rot. Bonds6

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

(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 124909823) has the molecular formula C27H30BrN2O2+ and a molecular weight of 494.45 g/mol. Its IUPAC name is (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID124909823
Molecular FormulaC27H30BrN2O2+
Molecular Weight494.45 g/mol
Exact Mass493.15
IUPAC Name(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H30BrN2O2/c1-3-18-16-30(17-20-6-4-5-7-24(20)28)13-11-19(18)14-26(30)27(31)22-10-12-29-25-9-8-21(32-2)15-23(22)25/h3-10,12,15,18-19,26-27,31H,1,11,13-14,16-17H2,2H3/q+1/t18-,19+,26-,27+,30+/m1/s1
InChIKeyXVQMMBCGLUVWHV-KTPQDUIMSA-N
XLogP5.65
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.65
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 4130966
(R)-[5-ethenyl-1-[(2-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 53377648
(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
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(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)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 135084670
(S)-[5-ethenyl-1-[(3-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 89493465
2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide
CID 135084803
(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
(R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 118198883
(R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101169288

Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (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) is (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is XVQMMBCGLUVWHV-KTPQDUIMSA-N. The full InChI is InChI=1S/C27H30BrN2O2/c1-3-18-16-30(17-20-6-4-5-7-24(20)28)13-11-19(18)14-26(30)27(31)22-10-12-29-25-9-8-21(32-2)15-23(22)25/h3-10,12,15,18-19,26-27,31H,1,11,13-14,16-17H2,2H3/q+1/t18-,19+,26-,27+,30+/m1/s1.
What are the key properties of (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 494.45 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 124909823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).