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

C15H19ClN2O — CID 102679971

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H19ClN2O/c16-13-5-1-3-11(7-13)8-15(19)18-9-12-4-2-6-17-14(12)10-18/h1,3,5,7,12,14,17H,2,4,6,8-10H2/t12-,14+/m0/s1
InChIKeySYUDVFOQRRHJDH-GXTWGEPZSA-N
MW278.78 g/mol
LogP2.09
Rot. Bonds2

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

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 102679971) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
PubChem CID102679971
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H19ClN2O/c16-13-5-1-3-11(7-13)8-15(19)18-9-12-4-2-6-17-14(12)10-18/h1,3,5,7,12,14,17H,2,4,6,8-10H2/t12-,14+/m0/s1
InChIKeySYUDVFOQRRHJDH-GXTWGEPZSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
CID 102680281
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(3-methylphenyl)propan-1-one
CID 102680396
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 131651326
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone (CID 102679971) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is SYUDVFOQRRHJDH-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-13-5-1-3-11(7-13)8-15(19)18-9-12-4-2-6-17-14(12)10-18/h1,3,5,7,12,14,17H,2,4,6,8-10H2/t12-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 278.78 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 102679971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).