9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C18H27F3N4O5 — CID 118742741

IUPAC9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-22-12-11-18-7-3-16(4-8-18)14-19(15(21)13-23-16)9-10-20-6-2-5-17-20;3-2(4,5)1(6)7/h2,5-6H,3-4,7-14H2,1H3;(H,6,7)
InChIKeyYSBQOJUTDVUTOM-UHFFFAOYSA-N
MW436.43 g/mol
LogP0.86
Rot. Bonds6

About 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118742741) has the molecular formula C18H27F3N4O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118742741
Molecular FormulaC18H27F3N4O5
Molecular Weight436.43 g/mol
Exact Mass436.19
IUPAC Name9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-22-12-11-18-7-3-16(4-8-18)14-19(15(21)13-23-16)9-10-20-6-2-5-17-20;3-2(4,5)1(6)7/h2,5-6H,3-4,7-14H2,1H3;(H,6,7)
InChIKeyYSBQOJUTDVUTOM-UHFFFAOYSA-N
XLogP0.86
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249
9-(2-methoxyethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97415941
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854041
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
9-(2-phenylethyl)-4-propyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 57186218
10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155832619
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508
4-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743868
8-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155834145
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155839264
9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171695201

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118742741) is 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is COCCN1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is YSBQOJUTDVUTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.C2HF3O2/c1-22-12-11-18-7-3-16(4-8-18)14-19(15(21)13-23-16)9-10-20-6-2-5-17-20;3-2(4,5)1(6)7/h2,5-6H,3-4,7-14H2,1H3;(H,6,7).
What are the key properties of 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).