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KCL-440

CAT: 0931-T34413-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T34413-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
651029-09-3
Target
PARP, Others
Related Pathways
Chromatin/Epigenetic, Others, DNA Damage/DNA Repair
Bioactivity
RS 57639 is a bioactive chemical.
Smiles
CN(C)Cc1ccc(cc1)-c1c[nH]c(=O)c2cccc(O)c12
Molecular Formula
C18H18N2O2
Molecular Weight
294.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(4-((dimethylamino)methyl)phenyl)-5-hydroxyisoquinolin-1(2H)-one
CAS Number651029-09-3
PubChem CID9839073
IUPAC Name4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
Molecular FormulaC18H18N2O2
Molecular Weight294.3
XLogP2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity438
SMILES
CN(C)CC1=CC=C(C=C1)C2=CNC(=O)C3=C2C(=CC=C3)O
InChI
InChI=1S/C18H18N2O2/c1-20(2)11-12-6-8-13(9-7-12)15-10-19-18(22)14-4-3-5-16(21)17(14)15/h3-10,21H,11H2,1-2H3,(H,19,22)
InChIKey
NCBXZVLOVKDCMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-((dimethylamino)methyl)phenyl)-5-hydroxyisoquinolin-1(2H)-one
CAS: 651029-09-3
CID: 9839073
Formula: C18H18N2O2
MW: 294.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.3
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass294.136827821
Monoisotopic Mass294.136827821
Topological Polar Surface Area52.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity438
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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