8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C59H81F3N14 — CID 159922326

About 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 159922326) has the molecular formula C59H81F3N14 and a molecular weight of 1043.39 g/mol. Its IUPAC name is 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

• Compound Name: 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• PubChem CID: 159922326
• Molecular Formula: C59H81F3N14
• Molecular Weight: 1043.39 g/mol
• Exact Mass: 1042.67
• IUPAC Name: 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• SMILES: CN1CCc2c(c3ccncc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(n1)c1c(n2CCN2C(C)CCCC2C)CCN(C)C1.Cc1cnc2c(n1)c1c(n2CCN2[C@H](C)CNC[C@H]2C)CCN(C)C1
• InChI: InChI=1S/C21H32N4.C19H19F3N4.C19H30N6/c1-15-8-9-20-21(22-15)18-14-23(4)11-10-19(18)25(20)13-12-24-16(2)6-5-7-17(24)3;1-25-8-6-16-15(12-25)14-4-7-23-11-17(14)26(16)9-5-13-2-3-18(24-10-13)19(20,21)22;1-13-9-21-19-18(22-13)16-12-23(4)6-5-17(16)25(19)8-7-24-14(2)10-20-11-15(24)3/h8-9,16-17H,5-7,10-14H2,1-4H3;2-4,7,10-11H,5-6,8-9,12H2,1H3;9,14-15,20H,5-8,10-12H2,1-4H3/t;;14-,15-/m..1/s1
• InChIKey: NYOGCAPKYDXUEE-DNRXHJEISA-N
• XLogP: 8.69
• TPSA: 107.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.39
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The IUPAC name of 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 159922326) is 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

What is the SMILES notation for 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The canonical SMILES for 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is CN1CCc2c(c3ccncc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(n1)c1c(n2CCN2C(C)CCCC2C)CCN(C)C1.Cc1cnc2c(n1)c1c(n2CCN2[C@H](C)CNC[C@H]2C)CCN(C)C1.

What is the InChIKey of 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The InChIKey is NYOGCAPKYDXUEE-DNRXHJEISA-N. The full InChI is InChI=1S/C21H32N4.C19H19F3N4.C19H30N6/c1-15-8-9-20-21(22-15)18-14-23(4)11-10-19(18)25(20)13-12-24-16(2)6-5-7-17(24)3;1-25-8-6-16-15(12-25)14-4-7-23-11-17(14)26(16)9-5-13-2-3-18(24-10-13)19(20,21)22;1-13-9-21-19-18(22-13)16-12-23(4)6-5-17(16)25(19)8-7-24-14(2)10-20-11-15(24)3/h8-9,16-17H,5-7,10-14H2,1-4H3;2-4,7,10-11H,5-6,8-9,12H2,1H3;9,14-15,20H,5-8,10-12H2,1-4H3/t;;14-,15-/m..1/s1.

What are the key properties of 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 1043.39 g/mol, XLogP of 8.69, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 159922326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).