2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide

C13H23N3O — CID 102682857

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H23N3O/c1-3-6-15-13(17)10(2)16-8-11-5-4-7-14-12(11)9-16/h3,10-12,14H,1,4-9H2,2H3,(H,15,17)/t10?,11-,12+/m0/s1
InChIKeyTVQVGJHAFSHMQO-GLXQMMQGSA-N
MW237.35 g/mol
LogP0.36
Rot. Bonds4

About 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide (PubChem CID 102682857) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide
PubChem CID102682857
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H23N3O/c1-3-6-15-13(17)10(2)16-8-11-5-4-7-14-12(11)9-16/h3,10-12,14H,1,4-9H2,2H3,(H,15,17)/t10?,11-,12+/m0/s1
InChIKeyTVQVGJHAFSHMQO-GLXQMMQGSA-N
XLogP0.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one
CID 97528501
1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride
CID 127021229
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 54319673
1-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 54319674
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
1-((4AS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-1-yl)ethan-1-one
CID 67236729
1-(2,3,4,4a,5,6,7,7a-Octahydropyrrolo[3,4-b]pyridin-1-yl)ethanone
CID 67236731
1-((4AR,7aR)-octahydro-1H-pyrrolo[3,4-b]pyridin-1-yl)ethan-1-one
CID 67236732
3,6,7,8a-Tetramethyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 70511315
1-(2,3,4,4a,5,6,7,7a-Octahydropyrrolo[3,4-b]pyridin-1-yl)butan-1-one
CID 102679092
1-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-3-methylbutan-1-one
CID 102680123
1-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 102680194

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide (CID 102682857) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide?
The InChIKey is TVQVGJHAFSHMQO-GLXQMMQGSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-6-15-13(17)10(2)16-8-11-5-4-7-14-12(11)9-16/h3,10-12,14H,1,4-9H2,2H3,(H,15,17)/t10?,11-,12+/m0/s1.
What are the key properties of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide has a molecular weight of 237.35 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 102682857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).