2-phenylethyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

Formula:C31H31NO5S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-phenylethyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is not a drug-like molecule.

MolName	2-phenylethyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
MolecularFormula	C31H31NO5S
Smiles	CC(NC(C[C@H](C1)c2cccs2)=C([C@H]2c(cc3)cc(OC)c3OC)C1=O)=C2C(OCCc1ccccc1)=O
InChI	InChI=1S/C31H31NO5S/c1-19-28(31(34)37-14-13-20-8-5-4-6-9-20)29(21-11-12-25(35-2)26(18-21)36-3)30-23(32-19)16-22(17-24(30)33)27-10-7-15-38-27/h4-12,15,18,22,29,32H,13-14,16-17H2,1-3H3/t22-,29-/m1/s1
InChIK	SQOPMRHBQJJUKC-KPURRNSFSA-N
TotalMolweight	529.655
Molweight	529.655
MonoisotopicMass	529.192294
CLogP	6.3257
CLogS	-6.161
H Acceptors	6
H Donors	1
TotalSurfaceArea	401.34
Relative PSA	0.21902
PolarSurfaceArea	102.1
Druglikeness	4.2053
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Nasty Functions
Shape Index	0.44737
Fragments	1
Non HAtoms	38
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	2
Rotatable Bond	9
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	12
Symmetricatoms	2
StereoCon	this enantiomer

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1 - 2-phenylethyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate | 2 - 2-phenylethyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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