10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

C90H100ClF3N12O — CID 159596126

About 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (PubChem CID 159596126) has the molecular formula C90H100ClF3N12O and a molecular weight of 1458.32 g/mol. Its IUPAC name is 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.

Molecular Properties

• Compound Name: 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
• PubChem CID: 159596126
• Molecular Formula: C90H100ClF3N12O
• Molecular Weight: 1458.32 g/mol
• Exact Mass: 1456.78
• IUPAC Name: 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
• SMILES: COc1ccc(CCn2c3c(c4cc(C)cnc42)C2CCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CCc2ccccc2)CCN2CCCC12
• InChI: InChI=1S/C23H24F3N3.C23H27N3O.C22H24ClN3.C22H25N3/c1-15-13-18-21-19-3-2-10-28(19)11-9-20(21)29(22(18)27-14-15)12-8-16-4-6-17(7-5-16)23(24,25)26;1-16-14-19-22-20-4-3-11-25(20)12-10-21(22)26(23(19)24-15-16)13-9-17-5-7-18(27-2)8-6-17;1-15-13-18-21-19-3-2-10-25(19)11-9-20(21)26(22(18)24-14-15)12-8-16-4-6-17(23)7-5-16;1-16-14-18-21-19-8-5-11-24(19)12-10-20(21)25(22(18)23-15-16)13-9-17-6-3-2-4-7-17/h4-7,13-14,19H,2-3,8-12H2,1H3;5-8,14-15,20H,3-4,9-13H2,1-2H3;4-7,13-14,19H,2-3,8-12H2,1H3;2-4,6-7,14-15,19H,5,8-13H2,1H3
• InChIKey: MKWCNOPJLFJEBI-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 93.47 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.32
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?

The IUPAC name of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (CID 159596126) is 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.

What is the SMILES notation for 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?

The canonical SMILES for 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is COc1ccc(CCn2c3c(c4cc(C)cnc42)C2CCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CCc2ccccc2)CCN2CCCC12.

What is the InChIKey of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?

The InChIKey is MKWCNOPJLFJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3.C23H27N3O.C22H24ClN3.C22H25N3/c1-15-13-18-21-19-3-2-10-28(19)11-9-20(21)29(22(18)27-14-15)12-8-16-4-6-17(7-5-16)23(24,25)26;1-16-14-19-22-20-4-3-11-25(20)12-10-21(22)26(23(19)24-15-16)13-9-17-5-7-18(27-2)8-6-17;1-15-13-18-21-19-3-2-10-25(19)11-9-20(21)26(22(18)24-14-15)12-8-16-4-6-17(23)7-5-16;1-16-14-18-21-19-8-5-11-24(19)12-10-20(21)25(22(18)23-15-16)13-9-17-6-3-2-4-7-17/h4-7,13-14,19H,2-3,8-12H2,1H3;5-8,14-15,20H,3-4,9-13H2,1-2H3;4-7,13-14,19H,2-3,8-12H2,1H3;2-4,6-7,14-15,19H,5,8-13H2,1H3.

What are the key properties of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?

10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene has a molecular weight of 1458.32 g/mol, XLogP of 18.80, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is sourced from PubChem (CID 159596126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).