3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

C22H31N3O2 — CID 135338382

IUPAC3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CC3CN(c4ccncc4)CC3C2)CC12CCCCC2
InChIInChI=1S/C22H31N3O2/c26-21-22(7-2-1-3-8-22)12-20(27-21)6-11-24-13-17-15-25(16-18(17)14-24)19-4-9-23-10-5-19/h4-5,9-10,17-18,20H,1-3,6-8,11-16H2
InChIKeyVWQYGKWLBJFRGV-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.11
Rot. Bonds4

About 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 135338382) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID135338382
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CC3CN(c4ccncc4)CC3C2)CC12CCCCC2
InChIInChI=1S/C22H31N3O2/c26-21-22(7-2-1-3-8-22)12-20(27-21)6-11-24-13-17-15-25(16-18(17)14-24)19-4-9-23-10-5-19/h4-5,9-10,17-18,20H,1-3,6-8,11-16H2
InChIKeyVWQYGKWLBJFRGV-UHFFFAOYSA-N
XLogP3.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (CID 135338382) is 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CC3CN(c4ccncc4)CC3C2)CC12CCCCC2.
What is the InChIKey of 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is VWQYGKWLBJFRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21-22(7-2-1-3-8-22)12-20(27-21)6-11-24-13-17-15-25(16-18(17)14-24)19-4-9-23-10-5-19/h4-5,9-10,17-18,20H,1-3,6-8,11-16H2.
What are the key properties of 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 369.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 135338382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).