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PK 11195 50mg

CAT: 0628-A20724-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20724-50Size:50 mg
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CAS Number
85532-75-8

Chemical Information

1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide

PK-11195 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine. It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.

CAS Number85532-75-8
PubChem CID1345
IUPAC NameN-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
Molecular FormulaC21H21ClN2O
Molecular Weight352.9
XLogP5.5
Topological Polar Surface Area33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity457
SMILES
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
InChIKey
RAVIZVQZGXBOQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
CAS: 85532-75-8
CID: 1345
Formula: C21H21ClN2O
MW: 352.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.9
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass352.1342410
Monoisotopic Mass352.1342410
Topological Polar Surface Area33.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity457
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

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TRC-P571500-750MGPK 11195
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