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

C23H33N3O2 — CID 135337952

IUPAC3-[2-[5-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC3CN(CCC4CC5(CCCCC5)C(=O)O4)CC3C2)ccn1
InChIInChI=1S/C23H33N3O2/c1-17-11-20(5-9-24-17)26-15-18-13-25(14-19(18)16-26)10-6-21-12-23(22(27)28-21)7-3-2-4-8-23/h5,9,11,18-19,21H,2-4,6-8,10,12-16H2,1H3
InChIKeyOSLDCYYEHVTPFN-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.41
Rot. Bonds4

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

3-[2-[5-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 135337952) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-[2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID135337952
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name3-[2-[5-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESCc1cc(N2CC3CN(CCC4CC5(CCCCC5)C(=O)O4)CC3C2)ccn1
InChIInChI=1S/C23H33N3O2/c1-17-11-20(5-9-24-17)26-15-18-13-25(14-19(18)16-26)10-6-21-12-23(22(27)28-21)7-3-2-4-8-23/h5,9,11,18-19,21H,2-4,6-8,10,12-16H2,1H3
InChIKeyOSLDCYYEHVTPFN-UHFFFAOYSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 135337952) is 3-[2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is Cc1cc(N2CC3CN(CCC4CC5(CCCCC5)C(=O)O4)CC3C2)ccn1.
What is the InChIKey of 3-[2-[5-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is OSLDCYYEHVTPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-17-11-20(5-9-24-17)26-15-18-13-25(14-19(18)16-26)10-6-21-12-23(22(27)28-21)7-3-2-4-8-23/h5,9,11,18-19,21H,2-4,6-8,10,12-16H2,1H3.
What are the key properties of 3-[2-[5-(2-methyl-4-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-[5-(2-methyl-4-pyridinyl)-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 383.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2-methyl-4-pyridinyl)-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 135337952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).