4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

C19H22N2O2 — CID 124582658

IUPAC4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
SMILESC/C=C1/CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc12
InChIInChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2-/t13-,18+,19-/m0/s1
InChIKeyVBKQRUUVDAWDIP-ZKLWXMIVSA-N
MW310.40 g/mol
LogP3.01
Rot. Bonds2

About 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (PubChem CID 124582658) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
PubChem CID124582658
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
SMILESC/C=C1/CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc12
InChIInChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2-/t13-,18+,19-/m0/s1
InChIKeyVBKQRUUVDAWDIP-ZKLWXMIVSA-N
XLogP3.01
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol with MolForge

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Related Compounds

4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 5475015
(R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol
CID 155518227
(R)-(6-cyclopentyloxyquinolin-4-yl)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 155551816
4-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 825910
2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol
CID 163358543
1-azabicyclo[2.2.1]heptan-2-yl-(6-methoxyquinolin-4-yl)methanol
CID 132545018
(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
(6-hydroxyquinolin-4-yl)methanediol
CID 142241703
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid
CID 68985103
(S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate
CID 87128931

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
The IUPAC name of 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (CID 124582658) is 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.
What is the SMILES notation for 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
The canonical SMILES for 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is C/C=C1/CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
The InChIKey is VBKQRUUVDAWDIP-ZKLWXMIVSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2-/t13-,18+,19-/m0/s1.
What are the key properties of 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol has a molecular weight of 310.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is sourced from PubChem (CID 124582658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).