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PARP1-IN-7

CAT: 0607-BA4386-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4386-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2084112-75-2
Form
A solid
Molecular Formula
C24H23N5O
Molecular Weight
397.47
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Parp1-IN-7
CAS Number2084112-75-2
PubChem CID126602424
IUPAC Name4-[4-[(1R)-3-(5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
Molecular FormulaC24H23N5O
Molecular Weight397.5
XLogP2.2
Topological Polar Surface Area72.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity764
SMILES
C1CC(=C[C@@H]1N2CCN(CC2)C3=CC=C(C=C3)C#N)C4=CC5=C(C=CC=N5)C(=O)N4
InChI
InChI=1S/C24H23N5O/c25-16-17-3-6-19(7-4-17)28-10-12-29(13-11-28)20-8-5-18(14-20)22-15-23-21(24(30)27-22)2-1-9-26-23/h1-4,6-7,9,14-15,20H,5,8,10-13H2,(H,27,30)/t20-/m1/s1
InChIKey
IBBZXRLLZKUNIM-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-7
CAS: 2084112-75-2
CID: 126602424
Formula: C24H23N5O
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass397.19026037
Monoisotopic Mass397.19026037
Topological Polar Surface Area72.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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