1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine

C85H120N20S5 — CID 159239488

About 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine

1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine (PubChem CID 159239488) has the molecular formula C85H120N20S5 and a molecular weight of 1598.47 g/mol. Its IUPAC name is 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine
• PubChem CID: 159239488
• Molecular Formula: C85H120N20S5
• Molecular Weight: 1598.47 g/mol
• Exact Mass: 1596.96
• IUPAC Name: 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine
• SMILES: [2H]C1([2H])CCc2c1sc1ncnc(NC3CCC(N(C)C)CC3)c21.[2H]C1([2H])CCc2sc3ncnc(NC4CCC(N(C)C([2H])([2H])[2H])CC4)c3c21.[2H]C1([2H])CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.[2H]C1([2H])Cc2sc3ncnc(NC4CCC(N(C)C([2H])([2H])[2H])CC4)c3c2C1.[2H]C1([2H])Cc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C1
• InChI: InChI=1S/5C17H24N4S/c5*1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h5*10-12H,3-9H2,1-2H3,(H,18,19,20)/i1D3,4D2;1D3,3D2;5D2;4D2;3D2
• InChIKey: KTWYFPUSJFIPNT-AISYDGKOSA-N
• XLogP: 17.32
• TPSA: 205.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.47
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

The IUPAC name of 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine (CID 159239488) is 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

The canonical SMILES for 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine is [2H]C1([2H])CCc2c1sc1ncnc(NC3CCC(N(C)C)CC3)c21.[2H]C1([2H])CCc2sc3ncnc(NC4CCC(N(C)C([2H])([2H])[2H])CC4)c3c21.[2H]C1([2H])CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.[2H]C1([2H])Cc2sc3ncnc(NC4CCC(N(C)C([2H])([2H])[2H])CC4)c3c2C1.[2H]C1([2H])Cc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C1.

What is the InChIKey of 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

The InChIKey is KTWYFPUSJFIPNT-AISYDGKOSA-N. The full InChI is InChI=1S/5C17H24N4S/c5*1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h5*10-12H,3-9H2,1-2H3,(H,18,19,20)/i1D3,4D2;1D3,3D2;5D2;4D2;3D2.

What are the key properties of 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine has a molecular weight of 1598.47 g/mol, XLogP of 17.32, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;1-N-(4,4-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 159239488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).