6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride

C25H29Cl2N5O3S — CID 90664395

About 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride

6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride (PubChem CID 90664395) has the molecular formula C25H29Cl2N5O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride.

Molecular Properties

• Compound Name: 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride
• PubChem CID: 90664395
• Molecular Formula: C25H29Cl2N5O3S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 549.14
• IUPAC Name: 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride
• SMILES: Cl.Cl.c1cc(OCCN2CCSCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
• InChI: InChI=1S/C25H27N5O3S.2ClH/c1-3-18(17-19(4-1)32-14-7-29-10-15-34-16-11-29)23-27-21-20-5-2-6-26-25(20)33-22(21)24(28-23)30-8-12-31-13-9-30;;/h1-6,17H,7-16H2;2*1H
• InChIKey: FUQZBWIJXIKWNK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 76.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?

The IUPAC name of 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride (CID 90664395) is 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride.

What is the SMILES notation for 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?

The canonical SMILES for 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride is Cl.Cl.c1cc(OCCN2CCSCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.

What is the InChIKey of 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?

The InChIKey is FUQZBWIJXIKWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S.2ClH/c1-3-18(17-19(4-1)32-14-7-29-10-15-34-16-11-29)23-27-21-20-5-2-6-26-25(20)33-22(21)24(28-23)30-8-12-31-13-9-30;;/h1-6,17H,7-16H2;2*1H.

What are the key properties of 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride?

6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride has a molecular weight of 550.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride is sourced from PubChem (CID 90664395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).