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

C26H38N2O2 — CID 135337739

IUPAC3-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESCC(C)c1ccccc1N1CC2CN(CCC3CC4(CCCCC4)C(=O)O3)CC2C1
InChIInChI=1S/C26H38N2O2/c1-19(2)23-8-4-5-9-24(23)28-17-20-15-27(16-21(20)18-28)13-10-22-14-26(25(29)30-22)11-6-3-7-12-26/h4-5,8-9,19-22H,3,6-7,10-18H2,1-2H3
InChIKeyHDGPAUBLUJEGSY-UHFFFAOYSA-N
MW410.60 g/mol
LogP4.83
Rot. Bonds5

About 3-[2-[5-(2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 135337739) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-[2-[5-(2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID135337739
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name3-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESCC(C)c1ccccc1N1CC2CN(CCC3CC4(CCCCC4)C(=O)O3)CC2C1
InChIInChI=1S/C26H38N2O2/c1-19(2)23-8-4-5-9-24(23)28-17-20-15-27(16-21(20)18-28)13-10-22-14-26(25(29)30-22)11-6-3-7-12-26/h4-5,8-9,19-22H,3,6-7,10-18H2,1-2H3
InChIKeyHDGPAUBLUJEGSY-UHFFFAOYSA-N
XLogP4.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[5-(2-propan-2-ylphenyl)-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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Related Compounds

3,3-diethyl-5-(2-(4-(2-isopropylphenyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86273134
US10961249, Entry 17
CID 135337712
US10961249, Entry 4
CID 135337773
US10961249, Entry 18
CID 135337871
US10961249, Entry 16
CID 135337924
US11220505, Entry 5
CID 135337939
US11220505, Entry 16
CID 135337943
US10961249, Entry 1
CID 135338062
US11220505, Entry 4
CID 135338323
US9802924, Entry 39
CID 86273618
US10544117, Entry 230062
CID 118947131
US11220505, Entry 6
CID 135337915

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 135337739) is 3-[2-[5-(2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is CC(C)c1ccccc1N1CC2CN(CCC3CC4(CCCCC4)C(=O)O3)CC2C1.
What is the InChIKey of 3-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is HDGPAUBLUJEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-19(2)23-8-4-5-9-24(23)28-17-20-15-27(16-21(20)18-28)13-10-22-14-26(25(29)30-22)11-6-3-7-12-26/h4-5,8-9,19-22H,3,6-7,10-18H2,1-2H3.
What are the key properties of 3-[2-[5-(2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 410.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2-propan-2-ylphenyl)-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 135337739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).