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AT-1015 hydrochloride monohydrate

CAT: 0013-GTR19209930-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209930-01Size:25 mg
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Description
AT-1015 hydrochloride monohydrate is a selective 5-HT2A receptor antagonist, inhibiting serotonin-mediated responses in vascular tissue and platelets. This small molecule is utilized in cardiovascular and neurological research, supporting in vitro binding assays and in vivo studies of vascular tone and platelet aggregation.
CAS Number
190508-48-6
Smiles
O.Cl.O=CN1CCC (CC1) C (=O) NCCN1CCC (CC1) =C1c2ccccc2C=Cc2ccccc12
Molecular Formula
C29H36ClN3O3
Molecular Weight
510.08
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AT-1015

AT-1015 hydrochloride monohydrate is the monohydrate form of AT-1015 hydrochloride. It has a role as a serotonergic antagonist and a platelet aggregation inhibitor. It contains an AT-1015 hydrochloride.

CAS Number190508-48-6
PubChem CID18431527
IUPAC Name1-formyl-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]piperidine-4-carboxamide;hydrate;hydrochloride
Molecular FormulaC29H36ClN3O3
Molecular Weight510.1
Topological Polar Surface Area53.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity744
SMILES
C1CN(CCC1C(=O)NCCN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2)C=O.O.Cl
InChI
InChI=1S/C29H33N3O2.ClH.H2O/c33-21-32-18-13-25(14-19-32)29(34)30-15-20-31-16-11-24(12-17-31)28-26-7-3-1-5-22(26)9-10-23-6-2-4-8-27(23)28;;/h1-10,21,25H,11-20H2,(H,30,34);1H;1H2
InChIKey
HVZWFSFGKOWUSM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AT-1015
CAS: 190508-48-6
CID: 18431527
Formula: C29H36ClN3O3
MW: 510.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass509.2445197
Monoisotopic Mass509.2445197
Topological Polar Surface Area53.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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