[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol

C20H28N4O2S — CID 86695264

IUPAC[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
SMILESOC[C@H]1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c21
InChIInChI=1S/C20H28N4O2S/c25-11-13-1-6-16-17(13)18-19(21-12-22-20(18)27-16)23-14-2-4-15(5-3-14)24-7-9-26-10-8-24/h12-15,25H,1-11H2,(H,21,22,23)/t13-,14?,15?/m1/s1
InChIKeyVKPSKYSZMONOKS-WLYUNCDWSA-N
MW388.54 g/mol
LogP2.77
Rot. Bonds4

About [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol

[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol (PubChem CID 86695264) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
PubChem CID86695264
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
SMILESOC[C@H]1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c21
InChIInChI=1S/C20H28N4O2S/c25-11-13-1-6-16-17(13)18-19(21-12-22-20(18)27-16)23-14-2-4-15(5-3-14)24-7-9-26-10-8-24/h12-15,25H,1-11H2,(H,21,22,23)/t13-,14?,15?/m1/s1
InChIKeyVKPSKYSZMONOKS-WLYUNCDWSA-N
XLogP2.77
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
The IUPAC name of [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol (CID 86695264) is [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol.
What is the SMILES notation for [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
The canonical SMILES for [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol is OC[C@H]1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c21.
What is the InChIKey of [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
The InChIKey is VKPSKYSZMONOKS-WLYUNCDWSA-N. The full InChI is InChI=1S/C20H28N4O2S/c25-11-13-1-6-16-17(13)18-19(21-12-22-20(18)27-16)23-14-2-4-15(5-3-14)24-7-9-26-10-8-24/h12-15,25H,1-11H2,(H,21,22,23)/t13-,14?,15?/m1/s1.
What are the key properties of [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol has a molecular weight of 388.54 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol is sourced from PubChem (CID 86695264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).