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(Rac) -NNC 55-0396

CAT: 0013-GTR19269052-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269052-01Size:10 mg
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Description
(Rac) -NNC 55-0396 is the racemic form of NNC 55-0396.
CAS Number
2517420-92-5
Field of Research
Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
O=C (C1CC1) OC2 (CCN (CCCC3=NC4=C (N3) C=CC=C4) C) CCC5=CC (F) =CC=C5C2C (C) C.Cl.Cl
Molecular Formula
C30H40Cl2FN3O2
Molecular Weight
564.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1S,2S)-2-[2-[[3-(1H-Benzimidazol-2-YL)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl cyclopropanecarboxylate dihydrochloride
CAS Number2517420-92-5
PubChem CID22447553
IUPAC Name[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate;dihydrochloride
Molecular FormulaC30H40Cl2FN3O2
Molecular Weight564.6
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity746
SMILES
CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F.Cl.Cl
InChI
InChI=1S/C30H38FN3O2.2ClH/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27;;/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33);2*1H
InChIKey
BCCQNBXHUMKLFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (1S,2S)-2-[2-[[3-(1H-Benzimidazol-2-YL)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl cyclopropanecarboxylate dihydrochloride
CAS: 2517420-92-5
CID: 22447553
Formula: C30H40Cl2FN3O2
MW: 564.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass563.2481611
Monoisotopic Mass563.2481611
Topological Polar Surface Area58.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity746
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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