4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine

C25H36N2O3S — CID 73051306

IUPAC4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine
SMILESCC[C@H](C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)OC
InChIInChI=1S/C25H36N2O3S/c1-3-19(28-2)16-17-4-9-22-23(17)24-21(10-11-26-25(24)31-22)30-20-7-5-18(6-8-20)27-12-14-29-15-13-27/h10-11,17-20H,3-9,12-16H2,1-2H3/t17-,18?,19-,20?/m1/s1
InChIKeyHEAYOIBLKMFNGI-ADEKHHIBSA-N
MW444.64 g/mol
LogP5.16
Rot. Bonds7

About 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine

4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine (PubChem CID 73051306) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine
PubChem CID73051306
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine
SMILESCC[C@H](C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)OC
InChIInChI=1S/C25H36N2O3S/c1-3-19(28-2)16-17-4-9-22-23(17)24-21(10-11-26-25(24)31-22)30-20-7-5-18(6-8-20)27-12-14-29-15-13-27/h10-11,17-20H,3-9,12-16H2,1-2H3/t17-,18?,19-,20?/m1/s1
InChIKeyHEAYOIBLKMFNGI-ADEKHHIBSA-N
XLogP5.16
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine (CID 73051306) is 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine is CC[C@H](C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)OC.
What is the InChIKey of 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine?
The InChIKey is HEAYOIBLKMFNGI-ADEKHHIBSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-3-19(28-2)16-17-4-9-22-23(17)24-21(10-11-26-25(24)31-22)30-20-7-5-18(6-8-20)27-12-14-29-15-13-27/h10-11,17-20H,3-9,12-16H2,1-2H3/t17-,18?,19-,20?/m1/s1.
What are the key properties of 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine?
4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine has a molecular weight of 444.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-3-[(2R)-2-methoxybutyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]morpholine is sourced from PubChem (CID 73051306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).