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

C13H22N2O — CID 102679273

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCC2CNCC21)C1CC1
InChIInChI=1S/C13H22N2O/c1-9(10-4-5-10)13(16)15-6-2-3-11-7-14-8-12(11)15/h9-12,14H,2-8H2,1H3
InChIKeySBAKGDUHOBVBED-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.24
Rot. Bonds2

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

1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one (PubChem CID 102679273) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one
PubChem CID102679273
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCC2CNCC21)C1CC1
InChIInChI=1S/C13H22N2O/c1-9(10-4-5-10)13(16)15-6-2-3-11-7-14-8-12(11)15/h9-12,14H,2-8H2,1H3
InChIKeySBAKGDUHOBVBED-UHFFFAOYSA-N
XLogP1.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one (CID 102679273) is 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one is CC(C(=O)N1CCCC2CNCC21)C1CC1.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one?
The InChIKey is SBAKGDUHOBVBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(10-4-5-10)13(16)15-6-2-3-11-7-14-8-12(11)15/h9-12,14H,2-8H2,1H3.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one?
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one is sourced from PubChem (CID 102679273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).