N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

C31H31F9N6O8 — CID 73099394

About N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 73099394) has the molecular formula C31H31F9N6O8 and a molecular weight of 786.61 g/mol. Its IUPAC name is N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 73099394
• Molecular Formula: C31H31F9N6O8
• Molecular Weight: 786.61 g/mol
• Exact Mass: 786.21
• IUPAC Name: N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccnc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N6O2.3C2HF3O2/c32-23(21-7-11-27-22-6-2-1-5-20(21)22)28-12-15-30-13-8-25(9-14-30)24(33)29-18-31(25)17-19-4-3-10-26-16-19;3*3-2(4,5)1(6)7/h1-7,10-11,16H,8-9,12-15,17-18H2,(H,28,32)(H,29,33);3*(H,6,7)
• InChIKey: BWBSNDFVOWBAHO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 202.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 73099394) is N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccnc2ccccc12.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 N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is BWBSNDFVOWBAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.3C2HF3O2/c32-23(21-7-11-27-22-6-2-1-5-20(21)22)28-12-15-30-13-8-25(9-14-30)24(33)29-18-31(25)17-19-4-3-10-26-16-19;3*3-2(4,5)1(6)7/h1-7,10-11,16H,8-9,12-15,17-18H2,(H,28,32)(H,29,33);3*(H,6,7).

What are the key properties of N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 786.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 73099394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).