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NBI-35965

CAT: 0013-GTR19210476-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210476-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NBI-35965
CAS Number
268546-19-6
Field of Research
Pharmacology & Drug Discovery
Smiles
C (N1C2=C3C (C (=NN3C[C@@H]1CC) C4=C (Cl) C=C (Cl) C=C4) =NC (C) =C2) C5CC5
Molecular Formula
C21H22Cl2N4
Molecular Weight
401.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nbi-35965 free base
CAS Number268546-19-6
PubChem CID11713007
IUPAC Name(10S)-9-(cyclopropylmethyl)-3-(2,4-dichlorophenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
Molecular FormulaC21H22Cl2N4
Molecular Weight401.3
XLogP5.4
Topological Polar Surface Area34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity544
SMILES
CC[C@H]1CN2C3=C(N1CC4CC4)C=C(N=C3C(=N2)C5=C(C=C(C=C5)Cl)Cl)C
InChI
InChI=1S/C21H22Cl2N4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23/h6-9,13,15H,3-5,10-11H2,1-2H3/t15-/m0/s1
InChIKey
SUCZRVASFXLXDM-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Nbi-35965 free base
CAS: 268546-19-6
CID: 11713007
Formula: C21H22Cl2N4
MW: 401.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.3
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass400.1221521
Monoisotopic Mass400.1221521
Topological Polar Surface Area34 Ų
Heavy Atom Count27
Formal Charge0
Complexity544
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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