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JDTic dihydrochloride 2mg

CAT: 0628-A11469-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A11469-2Size:2 mg
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CAS Number
785835-79-2

Chemical Information

JDTic dihydrochloride
CAS Number785835-79-2
PubChem CID66576991
IUPAC Name(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
Molecular FormulaC28H41Cl2N3O3
Molecular Weight538.5
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity688
SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O.Cl.Cl
InChI
InChI=1S/C28H39N3O3.2ClH/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22;;/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34);2*1H/t19-,25+,26+,28+;;/m0../s1
InChIKey
QJNHURYCTCUGHH-AVWZHOAASA-N
Chemical Structure
2D Structure
2D structure of JDTic dihydrochloride
CAS: 785835-79-2
CID: 66576991
Formula: C28H41Cl2N3O3
MW: 538.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass537.2524976
Monoisotopic Mass537.2524976
Topological Polar Surface Area84.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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