9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O6 — CID 155855500

IUPAC9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCCC2(CCN(Cc3ccncc3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.2C2HF3O2/c1-20(2)13-16(23)22-10-3-6-18(14-22)7-11-21(17(18)24)12-15-4-8-19-9-5-15;2*3-2(4,5)1(6)7/h4-5,8-9H,3,6-7,10-14H2,1-2H3;2*(H,6,7)
InChIKeyBHUOWWSNTRWPFU-UHFFFAOYSA-N
MW558.48 g/mol
LogP2.25
Rot. Bonds4

About 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855500) has the molecular formula C22H28F6N4O6 and a molecular weight of 558.48 g/mol. Its IUPAC name is 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155855500
Molecular FormulaC22H28F6N4O6
Molecular Weight558.48 g/mol
Exact Mass558.19
IUPAC Name9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCCC2(CCN(Cc3ccncc3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.2C2HF3O2/c1-20(2)13-16(23)22-10-3-6-18(14-22)7-11-21(17(18)24)12-15-4-8-19-9-5-15;2*3-2(4,5)1(6)7/h4-5,8-9H,3,6-7,10-14H2,1-2H3;2*(H,6,7)
InChIKeyBHUOWWSNTRWPFU-UHFFFAOYSA-N
XLogP2.25
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855499
N,N-dimethyl-1-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 131649044
7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155826945
(5S)-1-oxo-N-propan-2-yl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 97490201
(5S)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896990
(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896992
9-(pyridazine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131641976
(5R)-9-(5-methylfuran-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371973
2-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855059
9-(6-methylpyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 155876444
(5R)-2,9-bis(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371955
N,N-dimethyl-1-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-sulfonamide
CID 155878552

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155855500) is 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1CCCC2(CCN(Cc3ccncc3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BHUOWWSNTRWPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.2C2HF3O2/c1-20(2)13-16(23)22-10-3-6-18(14-22)7-11-21(17(18)24)12-15-4-8-19-9-5-15;2*3-2(4,5)1(6)7/h4-5,8-9H,3,6-7,10-14H2,1-2H3;2*(H,6,7).
What are the key properties of 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).