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JTE 952

CAT: 0926-BJ168569-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-BJ168569-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1255303-54-8
Synonyms
[3-[4-[ (4-Cyclopropylbenzyl) oxy]-3-methoxyphenyl]azetidin-1-yl][4-[[ ((S) -2,3-dihydroxypropyl) oxy]methyl]pyridin-2-yl]methanone
Smiles
COc1cc (ccc1OCc2ccc (cc2) C3CC3) C4CN (C4) C (=O) c5cc (COC[C@@H] (O) CO) ccn5
Molecular Formula
C30H34N2O6
Molecular Weight
518.6 g/mol
Controlled
No

Chemical Information

(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
CAS Number1255303-54-8
PubChem CID49806372
IUPAC Name[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[[(2S)-2,3-dihydroxypropoxy]methyl]-2-pyridinyl]methanone
Molecular FormulaC30H34N2O6
Molecular Weight518.6
XLogP2.9
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity736
SMILES
COC1=C(C=CC(=C1)C2CN(C2)C(=O)C3=NC=CC(=C3)COC[C@H](CO)O)OCC4=CC=C(C=C4)C5CC5
InChI
InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1
InChIKey
LTTJGQBDGMNWHJ-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
CAS: 1255303-54-8
CID: 49806372
Formula: C30H34N2O6
MW: 518.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.6
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass518.24168681
Monoisotopic Mass518.24168681
Topological Polar Surface Area101 Ų
Heavy Atom Count38
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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