3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)

C31H36F9N5O7 — CID 171695941

About 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)

3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171695941) has the molecular formula C31H36F9N5O7 and a molecular weight of 761.64 g/mol. Its IUPAC name is 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 171695941
• Molecular Formula: C31H36F9N5O7
• Molecular Weight: 761.64 g/mol
• Exact Mass: 761.25
• IUPAC Name: 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCC2(CN(Cc3cccnc3)CC23CCN(Cc2ccccn2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N5O.3C2HF3O2/c1-2-30-15-10-25(23(30)31)20-29(17-21-6-5-11-26-16-21)19-24(25)8-13-28(14-9-24)18-22-7-3-4-12-27-22;3*3-2(4,5)1(6)7/h3-7,11-12,16H,2,8-10,13-15,17-20H2,1H3;3*(H,6,7)
• InChIKey: LOWMTNRKZZMHGT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 164.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid) (CID 171695941) is 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid) is CCN1CCC2(CN(Cc3cccnc3)CC23CCN(Cc2ccccn2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is LOWMTNRKZZMHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.3C2HF3O2/c1-2-30-15-10-25(23(30)31)20-29(17-21-6-5-11-26-16-21)19-24(25)8-13-28(14-9-24)18-22-7-3-4-12-27-22;3*3-2(4,5)1(6)7/h3-7,11-12,16H,2,8-10,13-15,17-20H2,1H3;3*(H,6,7).

What are the key properties of 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)?

3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 761.64 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).