(S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C24H33N3O — CID 122219340

IUPAC(S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1cc(C(C)(C)C)nc2ccc(OC)cc12
InChIInChI=1S/C24H33N3O/c1-6-15-14-27-10-9-16(15)11-21(27)23(25)19-13-22(24(2,3)4)26-20-8-7-17(28-5)12-18(19)20/h6-8,12-13,15-16,21,23H,1,9-11,14,25H2,2-5H3/t15-,16-,21-,23-/m0/s1
InChIKeyLMFYMNIUSKAHAG-BAHGIXHPSA-N
MW379.55 g/mol
LogP4.44
Rot. Bonds4

About (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

(S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 122219340) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name(S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID122219340
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name(S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1cc(C(C)(C)C)nc2ccc(OC)cc12
InChIInChI=1S/C24H33N3O/c1-6-15-14-27-10-9-16(15)11-21(27)23(25)19-13-22(24(2,3)4)26-20-8-7-17(28-5)12-18(19)20/h6-8,12-13,15-16,21,23H,1,9-11,14,25H2,2-5H3/t15-,16-,21-,23-/m0/s1
InChIKeyLMFYMNIUSKAHAG-BAHGIXHPSA-N
XLogP4.44
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 53328074
tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate
CID 142160393
4-[(R)-chloro-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
CID 92859914
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
CID 141389815
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620
CID 135027532
CID 135027532
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23349358

Frequently Asked Questions

What is the IUPAC name of (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 122219340) is (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1cc(C(C)(C)C)nc2ccc(OC)cc12.
What is the InChIKey of (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is LMFYMNIUSKAHAG-BAHGIXHPSA-N. The full InChI is InChI=1S/C24H33N3O/c1-6-15-14-27-10-9-16(15)11-21(27)23(25)19-13-22(24(2,3)4)26-20-8-7-17(28-5)12-18(19)20/h6-8,12-13,15-16,21,23H,1,9-11,14,25H2,2-5H3/t15-,16-,21-,23-/m0/s1.
What are the key properties of (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
(S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 379.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-tert-butyl-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 122219340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).