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Bazedoxifene-d4 N-Oxide

CAT: 0572-TRC-B129282-75MGSize: 75 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B129282-75MGSize:75 mg
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CAS Number
1794810-68-6
Hazard Statement
No Data Available
Smiles
[2H]C([2H])(Oc1ccc(Cn2c(c(C)c3cc(O)ccc23)c4ccc(O)cc4)cc1)C([2H])([2H])N5(=O)CCCCCC5
Molecular Formula
C30 D4 H30 N2 O4
Molecular Weight
490.627
InChI
InChI=1S/C30H34N2O4/c1-22-28-20-26(34)12-15-29(28)31(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)36-19-18-32(35)16-4-2-3-5-17-32/h6-15,20,33-34H,2-5,16-19,21H2,1H3/i18D2,19D2
Additionnal Information
IUPAC name: 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[1,1,2,2-tetradeuterio-2-(1-oxo-1λ5-azepan-1-yl)ethoxy]phenyl]methyl]indol-5-ol
Shipping Conditions
Room Temperature

Chemical Information

Bazedoxifene-d4 N-Oxide
CAS Number1794810-68-6
PubChem CID71313641
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-[1,1,2,2-tetradeuterio-2-(1-oxidoazepan-1-ium-1-yl)ethoxy]phenyl]methyl]indol-5-ol
Molecular FormulaC30H34N2O4
Molecular Weight490.6
XLogP5.6
Topological Polar Surface Area72.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity668
SMILES
[2H]C([2H])(C([2H])([2H])OC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)O)C(=C2C4=CC=C(C=C4)O)C)[N+]5(CCCCCC5)[O-]
InChI
InChI=1S/C30H34N2O4/c1-22-28-20-26(34)12-15-29(28)31(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)36-19-18-32(35)16-4-2-3-5-17-32/h6-15,20,33-34H,2-5,16-19,21H2,1H3/i18D2,19D2
InChIKey
CFBANWAZVCOMGU-AUZVCRNNSA-N
Chemical Structure
2D Structure
2D structure of Bazedoxifene-d4 N-Oxide
CAS: 1794810-68-6
CID: 71313641
Formula: C30H34N2O4
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass490.27696455
Monoisotopic Mass490.27696455
Topological Polar Surface Area72.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity668
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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