1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C20H31F3N4O5 — CID 155836527

IUPAC1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)C(c1cnn(C)c1)CC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O3.C2HF3O2/c1-20-14-15(13-19-20)16-12-17(23)22(9-11-25-3)18(16)4-6-21(7-5-18)8-10-24-2;3-2(4,5)1(6)7/h13-14,16H,4-12H2,1-3H3;(H,6,7)
InChIKeyOKECECZWZJAROU-UHFFFAOYSA-N
MW464.49 g/mol
LogP1.50
Rot. Bonds7

About 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155836527) has the molecular formula C20H31F3N4O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155836527
Molecular FormulaC20H31F3N4O5
Molecular Weight464.49 g/mol
Exact Mass464.22
IUPAC Name1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)C(c1cnn(C)c1)CC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O3.C2HF3O2/c1-20-14-15(13-19-20)16-12-17(23)22(9-11-25-3)18(16)4-6-21(7-5-18)8-10-24-2;3-2(4,5)1(6)7/h13-14,16H,4-12H2,1-3H3;(H,6,7)
InChIKeyOKECECZWZJAROU-UHFFFAOYSA-N
XLogP1.50
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N,1-trimethyl-4-(1-methylpyrazol-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 118741028
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118742342
4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxylic acid
CID 56898179
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742341
8-(Cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744095
(3R,4S)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930373
(3,3-dimethylpyrrolidin-1-yl)-[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 132330935
3-[1-(Difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate
CID 151954999
3-[1-(Difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 151955000
4-(1-Methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155825929
4-(1-Methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829305
4-(1-Methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155831119

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155836527) is 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is COCCN1CCC2(CC1)C(c1cnn(C)c1)CC(=O)N2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OKECECZWZJAROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.C2HF3O2/c1-20-14-15(13-19-20)16-12-17(23)22(9-11-25-3)18(16)4-6-21(7-5-18)8-10-24-2;3-2(4,5)1(6)7/h13-14,16H,4-12H2,1-3H3;(H,6,7).
What are the key properties of 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 464.49 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).