2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile

C17H19N3O3 — CID 120954900

IUPAC2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)COc2ccccc2C#N)C1=O
InChIInChI=1S/C17H19N3O3/c1-19-10-14-13(17(19)22)6-4-8-20(14)16(21)11-23-15-7-3-2-5-12(15)9-18/h2-3,5,7,13-14H,4,6,8,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyZRTYLVSGBONWIP-ZIAGYGMSSA-N
MW313.36 g/mol
LogP1.02
Rot. Bonds3

About 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile

2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 120954900) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID120954900
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)COc2ccccc2C#N)C1=O
InChIInChI=1S/C17H19N3O3/c1-19-10-14-13(17(19)22)6-4-8-20(14)16(21)11-23-15-7-3-2-5-12(15)9-18/h2-3,5,7,13-14H,4,6,8,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyZRTYLVSGBONWIP-ZIAGYGMSSA-N
XLogP1.02
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile with MolForge

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Related Compounds

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(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 120954932

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile (CID 120954900) is 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile is CN1C[C@@H]2[C@@H](CCCN2C(=O)COc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is ZRTYLVSGBONWIP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-19-10-14-13(17(19)22)6-4-8-20(14)16(21)11-23-15-7-3-2-5-12(15)9-18/h2-3,5,7,13-14H,4,6,8,10-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 120954900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).