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

C16H23N3O — CID 102683231

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H23N3O/c1-12(16(20)18-14-7-3-2-4-8-14)19-10-13-6-5-9-17-15(13)11-19/h2-4,7-8,12-13,15,17H,5-6,9-11H2,1H3,(H,18,20)/t12?,13-,15+/m0/s1
InChIKeyDGDRYKFMBXTTHT-RGPPAHDHSA-N
MW273.38 g/mol
LogP1.70
Rot. Bonds3

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

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide (PubChem CID 102683231) has the molecular formula C16H23N3O and a molecular weight of 273.38 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-phenylpropanamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide
PubChem CID102683231
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H23N3O/c1-12(16(20)18-14-7-3-2-4-8-14)19-10-13-6-5-9-17-15(13)11-19/h2-4,7-8,12-13,15,17H,5-6,9-11H2,1H3,(H,18,20)/t12?,13-,15+/m0/s1
InChIKeyDGDRYKFMBXTTHT-RGPPAHDHSA-N
XLogP1.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-phenylpropanamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide (CID 102683231) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide.
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-phenylpropanamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide is CC(C(=O)Nc1ccccc1)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-phenylpropanamide?
The InChIKey is DGDRYKFMBXTTHT-RGPPAHDHSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(16(20)18-14-7-3-2-4-8-14)19-10-13-6-5-9-17-15(13)11-19/h2-4,7-8,12-13,15,17H,5-6,9-11H2,1H3,(H,18,20)/t12?,13-,15+/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-phenylpropanamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide has a molecular weight of 273.38 g/mol, XLogP of 1.70, 3 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-phenylpropanamide is sourced from PubChem (CID 102683231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).