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3-(hydroxymethyl)-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:C29H27N3O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(hydroxymethyl)-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 a drug-like molecule.
MolName3-(hydroxymethyl)-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
MolecularFormulaC29H27N3O5
SmilesOCC(C(C1C(N2CCc3ncccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C29H27N3O5/c33-18-29(28(36)37)24-23(26(34)32(27(24)35)17-15-22-8-4-5-16-30-22)25(31-29)21-13-11-20(12-14-21)10-9-19-6-2-1-3-7-19/h1-14,16,23-25,31,33H,15,17-18H2,(H,36,37)
InChIKBINGFWWVMXJHPY-UHFFFAOYSA-N
TotalMolweight497.549
Molweight497.549
MonoisotopicMass497.195072
CLogP-0.2163
CLogS-3.457
H Acceptors8
H Donors3
TotalSurfaceArea367.94
Relative PSA0.24814
PolarSurfaceArea119.83
Druglikeness4.6344
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.54054
Fragments1
Non HAtoms37
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms10
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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