Opaganib

CAT: 0127-BUP02469-05Size: 100 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP02469-05Size:100 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

915385-81-8

Synonyms

ABC294640

Purity

=98%

Smiles

Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2

Chemical Information

Opaganib

3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)-1-adamantanecarboxamide is an organochlorine compound.

CAS Number	915385-81-8
PubChem CID	15604015
IUPAC Name	3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
Molecular Formula	C23H25ClN2O
Molecular Weight	380.9
XLogP	4.7
Topological Polar Surface Area	42
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	551

SMILES

C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)

InChIKey

CAOTVXGYTWCKQE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 915385-81-8

CID: 15604015

Formula: C23H25ClN2O

MW: 380.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	380.9
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	380.1655411
Monoisotopic Mass	380.1655411
Topological Polar Surface Area	42 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes