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CI-1015

CAT: 0013-GTR19197904-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197904-02Size:50 mg
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Description
CI-1015
CAS Number
156672-01-4
Field of Research
Pharmacology & Drug Discovery
Smiles
O (C (N[C@] (CC=1C=2C (NC1) =CC=CC2) (C (N[C@@H]3[C@@H] (O) CCCC3) =O) C) =O) C4C5CC6CC4CC (C5) C6
Molecular Formula
C29H39N3O4
Molecular Weight
493.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CI-1015

structure in first source

CAS Number156672-01-4
PubChem CID9827037
IUPAC Name2-adamantyl N-[(2R)-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
Molecular FormulaC29H39N3O4
Molecular Weight493.6
XLogP4.6
Topological Polar Surface Area103
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity807
SMILES
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H]3CCCC[C@@H]3O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C29H39N3O4/c1-29(27(34)31-24-8-4-5-9-25(24)33,15-21-16-30-23-7-3-2-6-22(21)23)32-28(35)36-26-19-11-17-10-18(13-19)14-20(26)12-17/h2-3,6-7,16-20,24-26,30,33H,4-5,8-15H2,1H3,(H,31,34)(H,32,35)/t17?,18?,19?,20?,24-,25-,26?,29+/m0/s1
InChIKey
YKZVFJYBIIABAI-VZHOGKRISA-N
Chemical Structure
2D Structure
2D structure of CI-1015
CAS: 156672-01-4
CID: 9827037
Formula: C29H39N3O4
MW: 493.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.6
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass493.29405673
Monoisotopic Mass493.29405673
Topological Polar Surface Area103 Ų
Heavy Atom Count36
Formal Charge0
Complexity807
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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