(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C25H35N2O2+ — CID 3033236

IUPAC(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C[N+]2(CCC(C)C)CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H35N2O2/c1-5-18-16-27(12-9-17(2)3)13-10-19(18)14-24(27)25(28)21-8-11-26-23-7-6-20(29-4)15-22(21)23/h5-8,11,15,17-19,24-25,28H,1,9-10,12-14,16H2,2-4H3/q+1/t18?,19?,24-,25-,27?/m0/s1
InChIKeyRSMUQGYUMZHRNE-ZRCLBZFHSA-N
MW395.57 g/mol
LogP4.73
Rot. Bonds7

About (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 3033236) has the molecular formula C25H35N2O2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID3033236
Molecular FormulaC25H35N2O2+
Molecular Weight395.57 g/mol
Exact Mass395.27
IUPAC Name(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C[N+]2(CCC(C)C)CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H35N2O2/c1-5-18-16-27(12-9-17(2)3)13-10-19(18)14-24(27)25(28)21-8-11-26-23-7-6-20(29-4)15-22(21)23/h5-8,11,15,17-19,24-25,28H,1,9-10,12-14,16H2,2-4H3/q+1/t18?,19?,24-,25-,27?/m0/s1
InChIKeyRSMUQGYUMZHRNE-ZRCLBZFHSA-N
XLogP4.73
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.73
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)-[(2S)-5-ethenyl-1-(3-methylbutyl)-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

(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
(S)-[(2S)-5-ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
CID 3033227
(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)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315
(S)-[5-ethenyl-1-[(3-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 89493465
(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
(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
(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)-[(2S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 71679827
(R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101169288
[1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 123469933

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 3033236) is (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(CCC(C)C)CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is RSMUQGYUMZHRNE-ZRCLBZFHSA-N. The full InChI is InChI=1S/C25H35N2O2/c1-5-18-16-27(12-9-17(2)3)13-10-19(18)14-24(27)25(28)21-8-11-26-23-7-6-20(29-4)15-22(21)23/h5-8,11,15,17-19,24-25,28H,1,9-10,12-14,16H2,2-4H3/q+1/t18?,19?,24-,25-,27?/m0/s1.
What are the key properties of (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 395.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-5-ethenyl-1-(3-methylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 3033236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).