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NPD-039

CAT: 0013-GTR19210250-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210250-01Size:25 mg
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Description
NPD-039
CAS Number
2229043-40-5
Field of Research
Metabolism Research
Smiles
C (C) (C) N1N=C ([C@@]2 ([C@] (C1=O) (CC=CC2) [H]) [H]) C3=CC (=C (OC) C=C3) C4=CC=C (C (NCC (N) =O) =O) C=C4
Molecular Formula
C27H30N4O4
Molecular Weight
474.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
CAS Number2229043-40-5
PubChem CID132471729
IUPAC Name4-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(2-amino-2-oxoethyl)benzamide
Molecular FormulaC27H30N4O4
Molecular Weight474.6
XLogP2.9
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity861
SMILES
CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)C3=CC(=C(C=C3)OC)C4=CC=C(C=C4)C(=O)NCC(=O)N
InChI
InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1
InChIKey
STNWAGAHKRPYDJ-LEWJYISDSA-N
Chemical Structure
2D Structure
2D structure of 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
CAS: 2229043-40-5
CID: 132471729
Formula: C27H30N4O4
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass474.22670545
Monoisotopic Mass474.22670545
Topological Polar Surface Area114 Ų
Heavy Atom Count35
Formal Charge0
Complexity861
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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