N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H30F6N4O6 — CID 53470084

About N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53470084) has the molecular formula C26H30F6N4O6 and a molecular weight of 608.54 g/mol. Its IUPAC name is N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 53470084
• Molecular Formula: C26H30F6N4O6
• Molecular Weight: 608.54 g/mol
• Exact Mass: 608.21
• IUPAC Name: N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@@H](CN1CCC2(CC1)CCN(C)C2=O)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N4O2.2C2HF3O2/c1-16(15-26-11-8-22(9-12-26)7-10-25(2)21(22)28)24-20(27)18-13-17-5-3-4-6-19(17)23-14-18;2*3-2(4,5)1(6)7/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,24,27);2*(H,6,7)/t16-;;/m0../s1
• InChIKey: UJIWRYGPIBIFDS-SQKCAUCHSA-N
• XLogP: 3.56
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 53470084) is N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[C@@H](CN1CCC2(CC1)CCN(C)C2=O)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UJIWRYGPIBIFDS-SQKCAUCHSA-N. The full InChI is InChI=1S/C22H28N4O2.2C2HF3O2/c1-16(15-26-11-8-22(9-12-26)7-10-25(2)21(22)28)24-20(27)18-13-17-5-3-4-6-19(17)23-14-18;2*3-2(4,5)1(6)7/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,24,27);2*(H,6,7)/t16-;;/m0../s1.

What are the key properties of N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 608.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53470084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).