Menu

5-but-3-enyl-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C36H32N2O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-but-3-enyl-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName5-but-3-enyl-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H32N2O4
SmilesC=CCCN(C(C(C12)C(c3ccc(/C=C/c4ccccc4)cc3)NC2(Cc2cc3ccccc3cc2)C(O)=O)=O)C1=O
InChIInChI=1S/C36H32N2O4/c1-2-3-21-38-33(39)30-31(34(38)40)36(35(41)42,23-26-17-18-27-11-7-8-12-29(27)22-26)37-32(30)28-19-15-25(16-20-28)14-13-24-9-5-4-6-10-24/h2,4-20,22,30-32,37H,1,3,21,23H2,(H,41,42)
InChIKKLJQPLCZRIDWJQ-UHFFFAOYSA-N
TotalMolweight556.66
Molweight556.66
MonoisotopicMass556.236208
CLogP3.575
CLogS-6.82
H Acceptors6
H Donors2
TotalSurfaceArea421.97
Relative PSA0.15932
PolarSurfaceArea86.71
Druglikeness1.0894
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.47619
Fragments1
Non HAtoms42
NonCHAtoms6
Electronegative Atoms6
StereoCenters4
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

Request More Details | 5-but-3-enyl-3-(naphthalen-2-ylmethyl)-4,6-dioxo-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