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

Formula:C39H33N3O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-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-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC39H33N3O4
SmilesOC(C(Cc1cc2ccccc2cc1)(C(C1C(N2CCc3ncccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C39H33N3O4/c43-36-33-34(37(44)42(36)23-21-32-12-6-7-22-40-32)39(38(45)46,25-28-17-18-29-10-4-5-11-31(29)24-28)41-35(33)30-19-15-27(16-20-30)14-13-26-8-2-1-3-9-26/h1-20,22,24,33-35,41H,21,23,25H2,(H,45,46)
InChIKAIIFHIJGSMNJTH-UHFFFAOYSA-N
TotalMolweight607.708
Molweight607.708
MonoisotopicMass607.247107
CLogP3.3467
CLogS-6.705
H Acceptors7
H Donors2
TotalSurfaceArea455.95
Relative PSA0.17151
PolarSurfaceArea99.6
Druglikeness3.7794
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.43478
Fragments1
Non HAtoms46
NonCHAtoms7
Electronegative Atoms7
StereoCenters4
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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