1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone

C10H18N2O — CID 59704342

IUPAC1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone
SMILES[CH2-][NH+]1C[C@@H]2CCCN(C(C)=O)[C@@H]2C1
InChIInChI=1S/C10H18N2O/c1-8(13)12-5-3-4-9-6-11(2)7-10(9)12/h9-11H,2-7H2,1H3/t9-,10+/m0/s1
InChIKeyCZXFFXFPJDAYNW-VHSXEESVSA-N
MW182.27 g/mol
LogP-0.70
Rot. Bonds

About 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone

1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone (PubChem CID 59704342) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone
PubChem CID59704342
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone
SMILES[CH2-][NH+]1C[C@@H]2CCCN(C(C)=O)[C@@H]2C1
InChIInChI=1S/C10H18N2O/c1-8(13)12-5-3-4-9-6-11(2)7-10(9)12/h9-11H,2-7H2,1H3/t9-,10+/m0/s1
InChIKeyCZXFFXFPJDAYNW-VHSXEESVSA-N
XLogP-0.70
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone?
The IUPAC name of 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone (CID 59704342) is 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone is [CH2-][NH+]1C[C@@H]2CCCN(C(C)=O)[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone?
The InChIKey is CZXFFXFPJDAYNW-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18N2O/c1-8(13)12-5-3-4-9-6-11(2)7-10(9)12/h9-11H,2-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone?
1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone has a molecular weight of 182.27 g/mol, XLogP of -0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-6-methanidyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-1-yl]ethanone is sourced from PubChem (CID 59704342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).