12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C88H89Br3F3N29O2 — CID 159715223

About 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 159715223) has the molecular formula C88H89Br3F3N29O2 and a molecular weight of 1881.59 g/mol. Its IUPAC name is 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• PubChem CID: 159715223
• Molecular Formula: C88H89Br3F3N29O2
• Molecular Weight: 1881.59 g/mol
• Exact Mass: 1877.53
• IUPAC Name: 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• SMILES: CCN(CC)C1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.CCN1CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1.COCCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(Br)cc3c2c1N1CCN(CC(F)(F)F)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCNCC1
• InChI: InChI=1S/C20H23BrN6.C18H19BrN6O.C17H14BrF3N6.C17H18N6.C16H15N5O/c1-3-26(4-2)14-5-7-27(8-6-14)19-16(10-22)23-12-17-18(19)15-9-13(21)11-24-20(15)25-17;1-26-7-6-24-2-4-25(5-3-24)17-14(9-20)21-11-15-16(17)13-8-12(19)10-22-18(13)23-15;18-10-5-11-14-13(25-16(11)24-7-10)8-23-12(6-22)15(14)27-3-1-26(2-4-27)9-17(19,20)21;1-2-22-6-8-23(9-7-22)16-13(10-18)20-11-14-15(16)12-4-3-5-19-17(12)21-14;17-8-12-15(22-10-3-6-18-7-4-10)14-11-2-1-5-19-16(11)21-13(14)9-20-12/h9,11-12,14H,3-8H2,1-2H3,(H,24,25);8,10-11H,2-7H2,1H3,(H,22,23);5,7-8H,1-4,9H2,(H,24,25);3-5,11H,2,6-9H2,1H3,(H,19,21);1-2,5,9-10,18H,3-4,6-7H2,(H,19,21)
• InChIKey: MZIPRUDPJJXFJO-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 383.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1881.59
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The IUPAC name of 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 159715223) is 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

What is the SMILES notation for 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN(CC)C1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.CCN1CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1.COCCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(Br)cc3c2c1N1CCN(CC(F)(F)F)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCNCC1.

What is the InChIKey of 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The InChIKey is MZIPRUDPJJXFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6.C18H19BrN6O.C17H14BrF3N6.C17H18N6.C16H15N5O/c1-3-26(4-2)14-5-7-27(8-6-14)19-16(10-22)23-12-17-18(19)15-9-13(21)11-24-20(15)25-17;1-26-7-6-24-2-4-25(5-3-24)17-14(9-20)21-11-15-16(17)13-8-12(19)10-22-18(13)23-15;18-10-5-11-14-13(25-16(11)24-7-10)8-23-12(6-22)15(14)27-3-1-26(2-4-27)9-17(19,20)21;1-2-22-6-8-23(9-7-22)16-13(10-18)20-11-14-15(16)12-4-3-5-19-17(12)21-14;17-8-12-15(22-10-3-6-18-7-4-10)14-11-2-1-5-19-16(11)21-13(14)9-20-12/h9,11-12,14H,3-8H2,1-2H3,(H,24,25);8,10-11H,2-7H2,1H3,(H,22,23);5,7-8H,1-4,9H2,(H,24,25);3-5,11H,2,6-9H2,1H3,(H,19,21);1-2,5,9-10,18H,3-4,6-7H2,(H,19,21).

What are the key properties of 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 1881.59 g/mol, XLogP of 14.24, 14 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 159715223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).