4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one

C42H60N8O3S2 — CID 158057346

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

4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one (PubChem CID 158057346) has the molecular formula C42H60N8O3S2 and a molecular weight of 789.13 g/mol. Its IUPAC name is 4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one.

Molecular Properties

• Compound Name: 4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one
• PubChem CID: 158057346
• Molecular Formula: C42H60N8O3S2
• Molecular Weight: 789.13 g/mol
• Exact Mass: 788.42
• IUPAC Name: 4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one
• SMILES: CN(C1CCOCC1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.O=C1CCOCC1
• InChI: InChI=1S/C21H30N4OS.C16H22N4S.C5H8O2/c1-25(16-9-11-26-12-10-16)15-7-5-14(6-8-15)24-20-19-17-3-2-4-18(17)27-21(19)23-13-22-20;1-17-10-5-7-11(8-6-10)20-15-14-12-3-2-4-13(12)21-16(14)19-9-18-15;6-5-1-3-7-4-2-5/h13-16H,2-12H2,1H3,(H,22,23,24);9-11,17H,2-8H2,1H3,(H,18,19,20);1-4H2
• InChIKey: FKFIHFHABJMUKP-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.13
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one (CID 158057346) is 4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one.

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

The canonical SMILES for 4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one is CN(C1CCOCC1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.O=C1CCOCC1.

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

The InChIKey is FKFIHFHABJMUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.C16H22N4S.C5H8O2/c1-25(16-9-11-26-12-10-16)15-7-5-14(6-8-15)24-20-19-17-3-2-4-18(17)27-21(19)23-13-22-20;1-17-10-5-7-11(8-6-10)20-15-14-12-3-2-4-13(12)21-16(14)19-9-18-15;6-5-1-3-7-4-2-5/h13-16H,2-12H2,1H3,(H,22,23,24);9-11,17H,2-8H2,1H3,(H,18,19,20);1-4H2.

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

4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one has a molecular weight of 789.13 g/mol, XLogP of 7.50, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-methyl-4-N-(oxan-4-yl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;oxan-4-one is sourced from PubChem (CID 158057346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).