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

Formula:C36H32N4O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-(2-anilinoethyl)-3-[(4-nitrophenyl)methyl]-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-(2-anilinoethyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H32N4O6
Smiles[O-][N+](c1ccc(CC(C(C2C(N3CCNc4ccccc4)=O)C3=O)(C(O)=O)NC2c2ccc(/C=C/c3ccccc3)cc2)cc1)=O
InChIInChI=1S/C36H32N4O6/c41-33-30-31(34(42)39(33)22-21-37-28-9-5-2-6-10-28)36(35(43)44,23-26-15-19-29(20-16-26)40(45)46)38-32(30)27-17-13-25(14-18-27)12-11-24-7-3-1-4-8-24/h1-20,30-32,37-38H,21-23H2,(H,43,44)
InChIKQHAUZRKWXJTTFO-UHFFFAOYSA-N
TotalMolweight616.672
Molweight616.672
MonoisotopicMass616.232186
CLogP1.4714
CLogS-6.187
H Acceptors10
H Donors3
TotalSurfaceArea457.72
Relative PSA0.23838
PolarSurfaceArea144.56
Druglikeness-0.89572
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
Sp3Atoms10
Symmetricatoms8
Amides1
Amines2
AlkylAmines1
Aromatic Amines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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