2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C25H35F6N3O5 — CID 155853444

IUPAC2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(CN2CCC3(CC2)CCN(CCN(C)C)C3=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O.2C2HF3O2/c1-17-13-18(2)15-19(14-17)16-23-8-5-21(6-9-23)7-10-24(20(21)25)12-11-22(3)4;2*3-2(4,5)1(6)7/h13-15H,5-12,16H2,1-4H3;2*(H,6,7)
InChIKeyNVHUOGLCOMTKRE-UHFFFAOYSA-N
MW571.56 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853444) has the molecular formula C25H35F6N3O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853444
Molecular FormulaC25H35F6N3O5
Molecular Weight571.56 g/mol
Exact Mass571.25
IUPAC Name2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(CN2CCC3(CC2)CCN(CCN(C)C)C3=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O.2C2HF3O2/c1-17-13-18(2)15-19(14-17)16-23-8-5-21(6-9-23)7-10-24(20(21)25)12-11-22(3)4;2*3-2(4,5)1(6)7/h13-15H,5-12,16H2,1-4H3;2*(H,6,7)
InChIKeyNVHUOGLCOMTKRE-UHFFFAOYSA-N
XLogP3.95
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97449717
8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155827727
2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155835342
2-[2-(dimethylamino)ethyl]-7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 97472843
2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746719
2-[2-(dimethylamino)ethyl]-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97362471
2-[2-(dimethylamino)ethyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97370180
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155831325
7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155826945
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155853444) is 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)cc(CN2CCC3(CC2)CCN(CCN(C)C)C3=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NVHUOGLCOMTKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2C2HF3O2/c1-17-13-18(2)15-19(14-17)16-23-8-5-21(6-9-23)7-10-24(20(21)25)12-11-22(3)4;2*3-2(4,5)1(6)7/h13-15H,5-12,16H2,1-4H3;2*(H,6,7).
What are the key properties of 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).