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

C16H18N2OS — CID 102679792

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccccc2s1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H18N2OS/c19-16(15-8-11-4-1-2-6-14(11)20-15)18-9-12-5-3-7-17-13(12)10-18/h1-2,4,6,8,12-13,17H,3,5,7,9-10H2/t12-,13+/m0/s1
InChIKeyMWHSJATWQJZCDC-QWHCGFSZSA-N
MW286.40 g/mol
LogP2.73
Rot. Bonds1

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone (PubChem CID 102679792) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
PubChem CID102679792
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccccc2s1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H18N2OS/c19-16(15-8-11-4-1-2-6-14(11)20-15)18-9-12-5-3-7-17-13(12)10-18/h1-2,4,6,8,12-13,17H,3,5,7,9-10H2/t12-,13+/m0/s1
InChIKeyMWHSJATWQJZCDC-QWHCGFSZSA-N
XLogP2.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 102679789
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 102679677
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-benzothiophen-2-yl)methanone
CID 97369382
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 69059083
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(furan-2-yl)methanone
CID 68604060
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone (CID 102679792) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone is O=C(c1cc2ccccc2s1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
The InChIKey is MWHSJATWQJZCDC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-16(15-8-11-4-1-2-6-14(11)20-15)18-9-12-5-3-7-17-13(12)10-18/h1-2,4,6,8,12-13,17H,3,5,7,9-10H2/t12-,13+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 102679792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).