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

C26H28N3O3+ — CID 101113537

IUPAC(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12
InChIInChI=1S/C26H28N3O3/c1-2-19-17-29(16-18-7-9-21(10-8-18)28(31)32)14-12-20(19)15-25(29)26(30)23-11-13-27-24-6-4-3-5-22(23)24/h2-11,13,19-20,25-26,30H,1,12,14-17H2/q+1/t19-,20-,25+,26+,29+/m0/s1
InChIKeyHJSJHLGZLYQRDP-BCNOYAONSA-N
MW430.53 g/mol
LogP4.79
Rot. Bonds6

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

(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 101113537) has the molecular formula C26H28N3O3+ and a molecular weight of 430.53 g/mol. Its IUPAC name is (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

Compound Name(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
PubChem CID101113537
Molecular FormulaC26H28N3O3+
Molecular Weight430.53 g/mol
Exact Mass430.21
IUPAC Name(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12
InChIInChI=1S/C26H28N3O3/c1-2-19-17-29(16-18-7-9-21(10-8-18)28(31)32)14-12-20(19)15-25(29)26(30)23-11-13-27-24-6-4-3-5-22(23)24/h2-11,13,19-20,25-26,30H,1,12,14-17H2/q+1/t19-,20-,25+,26+,29+/m0/s1
InChIKeyHJSJHLGZLYQRDP-BCNOYAONSA-N
XLogP4.79
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol with MolForge

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Related Compounds

(R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 135084802
(R)-[(2R,4R,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 51403803
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 10993517
(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)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 135085186
(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25129577
4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide
CID 22849593
[(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
(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
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(1-methylquinolin-1-ium-4-yl)methanol;bromide;iodide;hydrate
CID 139095376

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The IUPAC name of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 101113537) is (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.
What is the SMILES notation for (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The canonical SMILES for (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12.
What is the InChIKey of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The InChIKey is HJSJHLGZLYQRDP-BCNOYAONSA-N. The full InChI is InChI=1S/C26H28N3O3/c1-2-19-17-29(16-18-7-9-21(10-8-18)28(31)32)14-12-20(19)15-25(29)26(30)23-11-13-27-24-6-4-3-5-22(23)24/h2-11,13,19-20,25-26,30H,1,12,14-17H2/q+1/t19-,20-,25+,26+,29+/m0/s1.
What are the key properties of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 430.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 101113537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).