Menu

3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C36H31N3O7 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H31N3O7
Smiles[O-][N+](c1ccc(CC(C(C2C(N3CCOc4ccccc4)=O)C3=O)(C(O)=O)NC2c2ccc(/C=C/c3ccccc3)cc2)cc1)=O
InChIInChI=1S/C36H31N3O7/c40-33-30-31(34(41)38(33)21-22-46-29-9-5-2-6-10-29)36(35(42)43,23-26-15-19-28(20-16-26)39(44)45)37-32(30)27-17-13-25(14-18-27)12-11-24-7-3-1-4-8-24/h1-20,30-32,37H,21-23H2,(H,42,43)
InChIKWQVFONDXKMOWGD-UHFFFAOYSA-N
TotalMolweight617.656
Molweight617.656
MonoisotopicMass617.216202
CLogP1.7544
CLogS-6.145
H Acceptors10
H Donors2
TotalSurfaceArea456.26
Relative PSA0.23594
PolarSurfaceArea141.76
Druglikeness-1.0926
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.45652
Fragments1
Non HAtoms46
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond11
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms11
Symmetricatoms8
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

Request More Details | 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments