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Beta-Isocupreidine

CAT: 0024-sc-291977Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-291977Size:1 g
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CAS Number
253430-48-7

Chemical Information

4-[(3R,5S,6S,8S)-3-Ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-ol
CAS Number253430-48-7
PubChem CID15474448
IUPAC Name4-[(3R,5S,6S,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-ol
Molecular FormulaC19H22N2O2
Molecular Weight310.4
XLogP2.7
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity472
SMILES
CC[C@]12CN3CC[C@H]1C[C@H]3[C@@H](O2)C4=C5C=C(C=CC5=NC=C4)O
InChI
InChI=1S/C19H22N2O2/c1-2-19-11-21-8-6-12(19)9-17(21)18(23-19)14-5-7-20-16-4-3-13(22)10-15(14)16/h3-5,7,10,12,17-18,22H,2,6,8-9,11H2,1H3/t12-,17-,18-,19-/m0/s1
InChIKey
ULTQUFCPWDEOND-TUCQFJRYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(3R,5S,6S,8S)-3-Ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-ol
CAS: 253430-48-7
CID: 15474448
Formula: C19H22N2O2
MW: 310.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass310.168127949
Monoisotopic Mass310.168127949
Topological Polar Surface Area45.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity472
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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