2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O5 — CID 118746719

IUPAC2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCC2(CCCN(Cc3cccn3C)C2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-19(2)12-13-22-11-8-18(17(22)23)7-5-10-21(15-18)14-16-6-4-9-20(16)3;2*3-2(4,5)1(6)7/h4,6,9H,5,7-8,10-15H2,1-3H3;2*(H,6,7)
InChIKeySXFOCKLAGMMLCL-UHFFFAOYSA-N
MW546.51 g/mol
LogP2.67
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746719) has the molecular formula C22H32F6N4O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746719
Molecular FormulaC22H32F6N4O5
Molecular Weight546.51 g/mol
Exact Mass546.23
IUPAC Name2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCC2(CCCN(Cc3cccn3C)C2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-19(2)12-13-22-11-8-18(17(22)23)7-5-10-21(15-18)14-16-6-4-9-20(16)3;2*3-2(4,5)1(6)7/h4,6,9H,5,7-8,10-15H2,1-3H3;2*(H,6,7)
InChIKeySXFOCKLAGMMLCL-UHFFFAOYSA-N
XLogP2.67
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(5R)-9-[(1-methylpyrrol-2-yl)methyl]-1-oxo-2,9-diazaspiro[4.5]decan-2-yl]acetamide
CID 97490012
9-[(1-methylpyrrol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 134075078
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
9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155855500
9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855499
2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155856710
2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155835342
N-(furan-2-ylmethyl)-N-methyl-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155860185
7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155826945
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155829354
3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836487
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCC2(CCCN(Cc3cccn3C)C2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SXFOCKLAGMMLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.2C2HF3O2/c1-19(2)12-13-22-11-8-18(17(22)23)7-5-10-21(15-18)14-16-6-4-9-20(16)3;2*3-2(4,5)1(6)7/h4,6,9H,5,7-8,10-15H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).