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AT-121 hydrochloride

CAT: 0127-BUP00791-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00791-01Size:1 mg
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CAS Number
2099681-71-5
Purity
=95%
Smiles
O=C1C2(C=3C(CN1CCNS(N)(=O)=O)=CC=CC3)CCN(CC2)[C@@H]4CC[C@H]([C@H](C)C)CC4.Cl

Chemical Information

AT-121 hydrochloride
CAS Number2099681-71-5
PubChem CID146681180
IUPAC Name3-oxo-1'-(4-propan-2-ylcyclohexyl)-2-[2-(sulfamoylamino)ethyl]spiro[1H-isoquinoline-4,4'-piperidine];hydrochloride
Molecular FormulaC24H39ClN4O3S
Molecular Weight499.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity750
SMILES
CC(C)C1CCC(CC1)N2CCC3(CC2)C4=CC=CC=C4CN(C3=O)CCNS(=O)(=O)N.Cl
InChI
InChI=1S/C24H38N4O3S.ClH/c1-18(2)19-7-9-21(10-8-19)27-14-11-24(12-15-27)22-6-4-3-5-20(22)17-28(23(24)29)16-13-26-32(25,30)31;/h3-6,18-19,21,26H,7-17H2,1-2H3,(H2,25,30,31);1H
InChIKey
IWVSTMZJPKIJPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AT-121 hydrochloride
CAS: 2099681-71-5
CID: 146681180
Formula: C24H39ClN4O3S
MW: 499.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass498.2431400
Monoisotopic Mass498.2431400
Topological Polar Surface Area104 Ų
Heavy Atom Count33
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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