Menu

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

Formula:C31H25N3O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-prop-2-ynyl-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-1-[4-[(E)-2-phenylethenyl]phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC31H25N3O6
SmilesC#CCN(C(C(C12)C(c3ccc(/C=C/c4ccccc4)cc3)NC2(Cc(cc2)ccc2[N+]([O-])=O)C(O)=O)=O)C1=O
InChIInChI=1S/C31H25N3O6/c1-2-18-33-28(35)25-26(29(33)36)31(30(37)38,19-22-12-16-24(17-13-22)34(39)40)32-27(25)23-14-10-21(11-15-23)9-8-20-6-4-3-5-7-20/h1,3-17,25-27,32H,18-19H2,(H,37,38)
InChIKZVPDATXPHCNCOU-UHFFFAOYSA-N
TotalMolweight535.555
Molweight535.555
MonoisotopicMass535.174337
CLogP0.3566
CLogS-5.519
H Acceptors9
H Donors2
TotalSurfaceArea396.55
Relative PSA0.24625
PolarSurfaceArea132.53
Druglikeness-1.4368
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.5
Fragments1
Non HAtoms40
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

Request More Details | 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-prop-2-ynyl-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