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

C27H28N2O2 — CID 164887254

IUPAC(2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C(=O)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H28N2O2/c1-3-18-17-29-14-12-20(18)15-25(29)26(27(30)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(31-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3/t18-,20-,25-,26+/m0/s1
InChIKeyUTDJLPYCECVGLK-KBCVXPAYSA-N
MW412.53 g/mol
LogP5.11
Rot. Bonds6

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

(2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone (PubChem CID 164887254) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name(2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone
PubChem CID164887254
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C(=O)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H28N2O2/c1-3-18-17-29-14-12-20(18)15-25(29)26(27(30)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(31-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3/t18-,20-,25-,26+/m0/s1
InChIKeyUTDJLPYCECVGLK-KBCVXPAYSA-N
XLogP5.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
(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,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;urea
CID 121331703
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23349358
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride;hydrate
CID 51371363
azane;[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 146405919
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;trihydrate
CID 68846656

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone?
The IUPAC name of (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone (CID 164887254) is (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone.
What is the SMILES notation for (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone?
The canonical SMILES for (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C(=O)c1ccccc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone?
The InChIKey is UTDJLPYCECVGLK-KBCVXPAYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-3-18-17-29-14-12-20(18)15-25(29)26(27(30)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(31-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3/t18-,20-,25-,26+/m0/s1.
What are the key properties of (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone?
(2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone has a molecular weight of 412.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone is sourced from PubChem (CID 164887254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).