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(12S)-12-(chloromethyl)-7-piperidin-1-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile

Formula:C23H27N6OCl Mutagenic:low Tumorigenic:high Reproductive Effective:high (12S)-12-(chloromethyl)-7-piperidin-1-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile is a drug-like molecule.
MolName(12S)-12-(chloromethyl)-7-piperidin-1-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile
MolecularFormulaC23H27N6OCl
SmilesN#Cc1c(c2c(nc3NC4(CCCCC4)N4)O[C@H](CCl)C2)c3c4nc1N1CCCCC1
InChIInChI=1S/C23H27ClN6O/c24-12-14-11-15-17-16(13-25)21(30-9-5-2-6-10-30)26-19-18(17)20(27-22(15)31-14)29-23(28-19)7-3-1-4-8-23/h14H,1-12H2,(H,26,28)(H,27,29)/t14-/m0/s1
InChIKWIXHFASJNQSKKE-AWEZNQCLSA-N
TotalMolweight438.961
Molweight438.961
MonoisotopicMass438.193486
CLogP4.0658
CLogS-8.373
H Acceptors7
H Donors2
TotalSurfaceArea319.76
Relative PSA0.22508
PolarSurfaceArea86.1
Druglikeness-6.4488
Mutageniclow
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.3871
Fragments1
Non HAtoms31
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond2
Rings Closures6
Small Rings6
Aromatic Rings2
Aromatic Atoms10
Sp3Atoms15
Symmetricatoms4
Aromatic Nitrogens2
BasicNitrogens2
StereoConthis enantiomer

Request More Details | (12S)-12-(chloromethyl)-7-piperidin-1-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile


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