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IHCH7041

CAT: 0931-T69512-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T69512-02Size:50 mg
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CAS Number
2813335-29-2
Target
Others
Related Pathways
Others
Bioactivity
IHCH7041, also known as (+/-) -IHCH7041, is a DRD2 partial agonist. IHCH7041 contains two enantiomers: (-) -IHCH7041 and (+) -IHCH7041 (optical rotation negative and positive) . (+/-) -IHCH7041 has CAS#2813335-29-2. Two isomers have CAS#2813335-07-6 (rotation negative) and 2813335-06-5 (rotation positive), respectively.
Smiles
C(C[C@@H]1CC[C@@H](NC(N(C)C)=O)CC1)N2CC3(N(C=4C=5C(C3)=CNC5C=CC4)CC2)[H]
Molecular Formula
C24H35N5O
Molecular Weight
409.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,1-Dimethyl-3-[4-[2-(2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)ethyl]cyclohexyl]urea
CAS Number2813335-29-2
PubChem CID170547334
IUPAC Name1,1-dimethyl-3-[4-[2-(2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)ethyl]cyclohexyl]urea
Molecular FormulaC24H35N5O
Molecular Weight409.6
XLogP3.3
Topological Polar Surface Area54.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity604
SMILES
CN(C)C(=O)NC1CCC(CC1)CCN2CCN3C(C2)CC4=CNC5=C4C3=CC=C5
InChI
InChI=1S/C24H35N5O/c1-27(2)24(30)26-19-8-6-17(7-9-19)10-11-28-12-13-29-20(16-28)14-18-15-25-21-4-3-5-22(29)23(18)21/h3-5,15,17,19-20,25H,6-14,16H2,1-2H3,(H,26,30)
InChIKey
BRKGSTSSCHWCSJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,1-Dimethyl-3-[4-[2-(2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)ethyl]cyclohexyl]urea
CAS: 2813335-29-2
CID: 170547334
Formula: C24H35N5O
MW: 409.6
Interactive 3D Structure
Loading 3D structure...
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Computed Properties
PropertyValue
Molecular Weight409.6
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass409.28416076
Monoisotopic Mass409.28416076
Topological Polar Surface Area54.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5812059(-)-IHCH7041
MBS5812058IHCH7041
HY-153162A(-) -IHCH7041

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