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

C13H23N3O3S — CID 136585550

IUPAC(4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2CC2CN(S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C13H23N3O3S/c1-14-9-12-11(13(14)17)4-3-5-15(12)6-10-7-16(8-10)20(2,18)19/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyGJNQJCSRQROZJM-VXGBXAGGSA-N
MW301.41 g/mol
LogP-0.57
Rot. Bonds3

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

(4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 136585550) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID136585550
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2CC2CN(S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C13H23N3O3S/c1-14-9-12-11(13(14)17)4-3-5-15(12)6-10-7-16(8-10)20(2,18)19/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyGJNQJCSRQROZJM-VXGBXAGGSA-N
XLogP-0.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 136585550) is (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CN1C[C@@H]2[C@@H](CCCN2CC2CN(S(C)(=O)=O)C2)C1=O.
What is the InChIKey of (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GJNQJCSRQROZJM-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-14-9-12-11(13(14)17)4-3-5-15(12)6-10-7-16(8-10)20(2,18)19/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 301.41 g/mol, XLogP of -0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 136585550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).