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3-(naphthalen-2-ylmethyl)-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:C40H34N2O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC40H34N2O5
SmilesOC(C(Cc1cc2ccccc2cc1)(C(C1C(N2CCOc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C40H34N2O5/c43-37-34-35(38(44)42(37)23-24-47-33-13-5-2-6-14-33)40(39(45)46,26-29-19-20-30-11-7-8-12-32(30)25-29)41-36(34)31-21-17-28(18-22-31)16-15-27-9-3-1-4-10-27/h1-22,25,34-36,41H,23-24,26H2,(H,45,46)
InChIKYLHJOICSBRIDSU-UHFFFAOYSA-N
TotalMolweight622.719
Molweight622.719
MonoisotopicMass622.246773
CLogP3.8704
CLogS-7.291
H Acceptors7
H Donors2
TotalSurfaceArea467.19
Relative PSA0.16531
PolarSurfaceArea95.94
Druglikeness3.895
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.44681
Fragments1
Non HAtoms47
NonCHAtoms7
Electronegative Atoms7
StereoCenters4
Rotatable Bond10
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms10
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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