12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)

C30H31F9N6O7 — CID 173029637

About 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)

12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173029637) has the molecular formula C30H31F9N6O7 and a molecular weight of 758.60 g/mol. Its IUPAC name is 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173029637
• Molecular Formula: C30H31F9N6O7
• Molecular Weight: 758.60 g/mol
• Exact Mass: 758.21
• IUPAC Name: 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2nc(n1)Nc1cncc(c1)CCc1cc(ccc1OCCC1CCNCC1)N2
• InChI: InChI=1S/C24H28N6O.3C2HF3O2/c1-2-19-14-20(3-4-22(19)31-12-8-17-5-9-25-10-6-17)28-23-7-11-27-24(30-23)29-21-13-18(1)15-26-16-21;3*3-2(4,5)1(6)7/h3-4,7,11,13-17,25H,1-2,5-6,8-10,12H2,(H2,27,28,29,30);3*(H,6,7)
• InChIKey: YDSMWLJUBLQYIQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 195.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) (CID 173029637) is 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2nc(n1)Nc1cncc(c1)CCc1cc(ccc1OCCC1CCNCC1)N2.

What is the InChIKey of 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YDSMWLJUBLQYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O.3C2HF3O2/c1-2-19-14-20(3-4-22(19)31-12-8-17-5-9-25-10-6-17)28-23-7-11-27-24(30-23)29-21-13-18(1)15-26-16-21;3*3-2(4,5)1(6)7/h3-4,7,11,13-17,25H,1-2,5-6,8-10,12H2,(H2,27,28,29,30);3*(H,6,7).

What are the key properties of 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 758.60 g/mol, XLogP of 6.13, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173029637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).