2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone

C12H20N2O — CID 102679079

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone
SMILESCC1CC1C(=O)N1CCCC2CNCC21
InChIInChI=1S/C12H20N2O/c1-8-5-10(8)12(15)14-4-2-3-9-6-13-7-11(9)14/h8-11,13H,2-7H2,1H3
InChIKeyGDEYTNIJRSNNPX-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.85
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone (PubChem CID 102679079) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone
PubChem CID102679079
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone
SMILESCC1CC1C(=O)N1CCCC2CNCC21
InChIInChI=1S/C12H20N2O/c1-8-5-10(8)12(15)14-4-2-3-9-6-13-7-11(9)14/h8-11,13H,2-7H2,1H3
InChIKeyGDEYTNIJRSNNPX-UHFFFAOYSA-N
XLogP0.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone (CID 102679079) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone is CC1CC1C(=O)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone?
The InChIKey is GDEYTNIJRSNNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8-5-10(8)12(15)14-4-2-3-9-6-13-7-11(9)14/h8-11,13H,2-7H2,1H3.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone has a molecular weight of 208.30 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone is sourced from PubChem (CID 102679079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).