4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C28H25N3O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.

MolName	4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormula	C28H25N3O4
Smiles	OC(C(C(C1C(N2CCc3ncccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChI	InChI=1S/C28H25N3O4/c32-26-22-23(27(33)31(26)17-15-21-8-4-5-16-29-21)25(28(34)35)30-24(22)20-13-11-19(12-14-20)10-9-18-6-2-1-3-7-18/h1-14,16,22-25,30H,15,17H2,(H,34,35)
InChIK	MXVCCUHOVUCYDI-UHFFFAOYSA-N
TotalMolweight	467.524
Molweight	467.524
MonoisotopicMass	467.184507
CLogP	0.4124
CLogS	-3.855
H Acceptors	7
H Donors	2
TotalSurfaceArea	349.92
Relative PSA	0.22348
PolarSurfaceArea	99.6
Druglikeness	4.4739
Mutagenic	low
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.57143
Fragments	1
Non HAtoms	35
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	4
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	8
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon	unknown chirality

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1 - 4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

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