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M-89

CAT: 0127-BUP05530-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05530-05Size:50 mg
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CAS Number
2363165-42-6
Purity
=98%
Smiles
CNC(=O)O[C@H]1CCC[C@@H]1[C@@]1(CN(C)Cc2ccccc12)C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)c2ccncc2)CC1

Chemical Information

[(1S,2R)-2-[(4S)-2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CAS Number2363165-42-6
PubChem CID138454904
IUPAC Name[(1S,2R)-2-[(4S)-2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
Molecular FormulaC37H47N5O4S
Molecular Weight657.9
XLogP4.8
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count47
Formal Charge0
Complexity1150
SMILES
CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(CC3=CC=CC=C32)C)C4CCN(CC4)CC5CN(C5)C6=CC=C(C=C6)S(=O)(=O)C7=CC=NC=C7
InChI
InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1
InChIKey
RQQWEQZHCLJHSS-IWQNTTPNSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2R)-2-[(4S)-2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CAS: 2363165-42-6
CID: 138454904
Formula: C37H47N5O4S
MW: 657.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight657.9
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass657.33487617
Monoisotopic Mass657.33487617
Topological Polar Surface Area103 Ų
Heavy Atom Count47
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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