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SAS-0132

CAT: 0013-GTR19210085-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210085-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SAS-0132
CAS Number
2095551-89-4
Smiles
C (OCC1=CC=CC=C1) (=O) N2[C@]3 (C=4C ([C@] (C3) (CC2) [H]) =CC=C (C4) N5CCN (C) CC5) [H]
Molecular Formula
C24H29N3O2
Molecular Weight
391.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

benzyl (1S,8R)-5-(4-methylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CAS Number2095551-89-4
PubChem CID145973361
IUPAC Namebenzyl (1S,8R)-5-(4-methylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
Molecular FormulaC24H29N3O2
Molecular Weight391.5
XLogP3.4
Topological Polar Surface Area36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity570
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)[C@H]4CCN([C@@H]3C4)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C24H29N3O2/c1-25-11-13-26(14-12-25)20-7-8-21-19-9-10-27(23(15-19)22(21)16-20)24(28)29-17-18-5-3-2-4-6-18/h2-8,16,19,23H,9-15,17H2,1H3/t19-,23+/m0/s1
InChIKey
CQQWIHMDQBNBBE-WMZHIEFXSA-N
Chemical Structure
2D Structure
2D structure of benzyl (1S,8R)-5-(4-methylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CAS: 2095551-89-4
CID: 145973361
Formula: C24H29N3O2
MW: 391.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.5
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass391.22597718
Monoisotopic Mass391.22597718
Topological Polar Surface Area36 Ų
Heavy Atom Count29
Formal Charge0
Complexity570
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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