(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C13H16BrN3O — CID 100684320

IUPAC(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc(N2CCC[C@H]3C(=O)NC[C@H]32)ccc1Br
InChIInChI=1S/C13H16BrN3O/c1-8-10(14)4-5-12(16-8)17-6-2-3-9-11(17)7-15-13(9)18/h4-5,9,11H,2-3,6-7H2,1H3,(H,15,18)/t9-,11-/m1/s1
InChIKeyVZIKRMGYFNHZRB-MWLCHTKSSA-N
MW310.19 g/mol
LogP1.87
Rot. Bonds1

About (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 100684320) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID100684320
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc(N2CCC[C@H]3C(=O)NC[C@H]32)ccc1Br
InChIInChI=1S/C13H16BrN3O/c1-8-10(14)4-5-12(16-8)17-6-2-3-9-11(17)7-15-13(9)18/h4-5,9,11H,2-3,6-7H2,1H3,(H,15,18)/t9-,11-/m1/s1
InChIKeyVZIKRMGYFNHZRB-MWLCHTKSSA-N
XLogP1.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687978
3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile
CID 103469335
1-(6-hydrazinyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198753
1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196795
1-[6-(ethylamino)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198668
1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103269871
1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198671
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate
CID 103269869
(2R)-1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965105
1-[1-(5-bromo-6-methyl-2-pyridinyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 133451492
1-(6-amino-2-propan-2-ylpyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198636
1-[4-[(1S)-1-aminoethyl]-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196421

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 100684320) is (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc(N2CCC[C@H]3C(=O)NC[C@H]32)ccc1Br.
What is the InChIKey of (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VZIKRMGYFNHZRB-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-8-10(14)4-5-12(16-8)17-6-2-3-9-11(17)7-15-13(9)18/h4-5,9,11H,2-3,6-7H2,1H3,(H,15,18)/t9-,11-/m1/s1.
What are the key properties of (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 310.19 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 100684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).