(S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C27H28F3N2O+ — CID 87531286

IUPAC(S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=C[C@H]1C[N+]2(C(c3ccccc3)C(F)(F)F)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C27H28F3N2O/c1-2-18-17-32(26(27(28,29)30)19-8-4-3-5-9-19)15-13-20(18)16-24(32)25(33)22-12-14-31-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-26,33H,1,13,15-17H2/q+1/t18-,20-,24+,25-,26?,32?/m0/s1
InChIKeyITLONBCTSCBCQG-BXTKBLMKSA-N
MW453.53 g/mol
LogP5.98
Rot. Bonds5

About (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 87531286) has the molecular formula C27H28F3N2O+ and a molecular weight of 453.53 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

Compound Name(S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
PubChem CID87531286
Molecular FormulaC27H28F3N2O+
Molecular Weight453.53 g/mol
Exact Mass453.21
IUPAC Name(S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=C[C@H]1C[N+]2(C(c3ccccc3)C(F)(F)F)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C27H28F3N2O/c1-2-18-17-32(26(27(28,29)30)19-8-4-3-5-9-19)15-13-20(18)16-24(32)25(33)22-12-14-31-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-26,33H,1,13,15-17H2/q+1/t18-,20-,24+,25-,26?,32?/m0/s1
InChIKeyITLONBCTSCBCQG-BXTKBLMKSA-N
XLogP5.98
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol 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)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 68811589
(S)-[(1S,2R,4S,5S)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 124909600
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 10993517
(R)-[(2R,4R,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 51403803
(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 10927601
(R)-[(2S,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol chloride
CID 11112612
(S)-[(2S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 24999917
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 131884310
(R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 71665316
[(2R)-5-ethenyl-1-[[10-[[(2R)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 89202108
(R)-[(2S)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 123313246
(R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 11135529

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 87531286) is (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.
What is the SMILES notation for (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The canonical SMILES for (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N+]2(C(c3ccccc3)C(F)(F)F)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.
What is the InChIKey of (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The InChIKey is ITLONBCTSCBCQG-BXTKBLMKSA-N. The full InChI is InChI=1S/C27H28F3N2O/c1-2-18-17-32(26(27(28,29)30)19-8-4-3-5-9-19)15-13-20(18)16-24(32)25(33)22-12-14-31-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-26,33H,1,13,15-17H2/q+1/t18-,20-,24+,25-,26?,32?/m0/s1.
What are the key properties of (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
(S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 453.53 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 87531286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).