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

C16H22N2O2 — CID 126417250

IUPAC1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(C)=O)[C@@H]3CCCN[C@H]32)cc1
InChIInChI=1S/C16H22N2O2/c1-11(19)18-10-14(16-15(18)4-3-9-17-16)12-5-7-13(20-2)8-6-12/h5-8,14-17H,3-4,9-10H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyUNXRUBYHEBJKRZ-XHSDSOJGSA-N
MW274.36 g/mol
LogP1.76
Rot. Bonds2

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

1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 126417250) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID126417250
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(C)=O)[C@@H]3CCCN[C@H]32)cc1
InChIInChI=1S/C16H22N2O2/c1-11(19)18-10-14(16-15(18)4-3-9-17-16)12-5-7-13(20-2)8-6-12/h5-8,14-17H,3-4,9-10H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyUNXRUBYHEBJKRZ-XHSDSOJGSA-N
XLogP1.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 126417250) is 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(C)=O)[C@@H]3CCCN[C@H]32)cc1.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone?
The InChIKey is UNXRUBYHEBJKRZ-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(19)18-10-14(16-15(18)4-3-9-17-16)12-5-7-13(20-2)8-6-12/h5-8,14-17H,3-4,9-10H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone?
1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 126417250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).