3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C23H30F3N3O4 — CID 146315323

IUPAC3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1OC(CCN2CC3(C2)CN(c2ccncc2)C3)CC12CCCCC2
InChIInChI=1S/C21H29N3O2.C2HF3O2/c25-19-21(7-2-1-3-8-21)12-18(26-19)6-11-23-13-20(14-23)15-24(16-20)17-4-9-22-10-5-17;3-2(4,5)1(6)7/h4-5,9-10,18H,1-3,6-8,11-16H2;(H,6,7)
InChIKeyJCFUHBWBGOONHO-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.49
Rot. Bonds4

About 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146315323) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID146315323
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1OC(CCN2CC3(C2)CN(c2ccncc2)C3)CC12CCCCC2
InChIInChI=1S/C21H29N3O2.C2HF3O2/c25-19-21(7-2-1-3-8-21)12-18(26-19)6-11-23-13-20(14-23)15-24(16-20)17-4-9-22-10-5-17;3-2(4,5)1(6)7/h4-5,9-10,18H,1-3,6-8,11-16H2;(H,6,7)
InChIKeyJCFUHBWBGOONHO-UHFFFAOYSA-N
XLogP3.49
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 146315323) is 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1OC(CCN2CC3(C2)CN(c2ccncc2)C3)CC12CCCCC2.
What is the InChIKey of 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JCFUHBWBGOONHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.C2HF3O2/c25-19-21(7-2-1-3-8-21)12-18(26-19)6-11-23-13-20(14-23)15-24(16-20)17-4-9-22-10-5-17;3-2(4,5)1(6)7/h4-5,9-10,18H,1-3,6-8,11-16H2;(H,6,7).
What are the key properties of 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146315323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).