(S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol

C20H22N2O2 — CID 139540590

IUPAC(S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C2CCN3[C@@H]([C@@H](O)c4ccnc5ccc(OC)cc45)CC123
InChIInChI=1S/C20H22N2O2/c1-3-15-16-7-9-22-18(11-20(15,16)22)19(23)13-6-8-21-17-5-4-12(24-2)10-14(13)17/h3-6,8,10,15-16,18-19,23H,1,7,9,11H2,2H3/t15?,16?,18-,19+,20?/m1/s1
InChIKeyISKSCDPJDYBUGD-YLCZJDLGSA-N
MW322.41 g/mol
LogP2.93
Rot. Bonds4

About (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol

(S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 139540590) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID139540590
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C2CCN3[C@@H]([C@@H](O)c4ccnc5ccc(OC)cc45)CC123
InChIInChI=1S/C20H22N2O2/c1-3-15-16-7-9-22-18(11-20(15,16)22)19(23)13-6-8-21-17-5-4-12(24-2)10-14(13)17/h3-6,8,10,15-16,18-19,23H,1,7,9,11H2,2H3/t15?,16?,18-,19+,20?/m1/s1
InChIKeyISKSCDPJDYBUGD-YLCZJDLGSA-N
XLogP2.93
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 13217485
(6S)-3-ethenyl-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 126968637
(R)-[(2S)-7-ethenyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 139247817
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(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
(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
azane;[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 146405919

Frequently Asked Questions

What is the IUPAC name of (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol (CID 139540590) is (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C2CCN3[C@@H]([C@@H](O)c4ccnc5ccc(OC)cc45)CC123.
What is the InChIKey of (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is ISKSCDPJDYBUGD-YLCZJDLGSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-15-16-7-9-22-18(11-20(15,16)22)19(23)13-6-8-21-17-5-4-12(24-2)10-14(13)17/h3-6,8,10,15-16,18-19,23H,1,7,9,11H2,2H3/t15?,16?,18-,19+,20?/m1/s1.
What are the key properties of (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol?
(S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 322.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(7R)-2-ethenyl-6-azatricyclo[4.2.0.01,3]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 139540590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).