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

C14H20N4O — CID 72909202

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C14H20N4O/c1-2-13-16-6-11(7-17-13)14(19)18-8-10-4-3-5-15-12(10)9-18/h6-7,10,12,15H,2-5,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyRGGBPKRCRVXUNM-CMPLNLGQSA-N
MW260.34 g/mol
LogP0.86
Rot. Bonds2

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone (PubChem CID 72909202) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone
PubChem CID72909202
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C14H20N4O/c1-2-13-16-6-11(7-17-13)14(19)18-8-10-4-3-5-15-12(10)9-18/h6-7,10,12,15H,2-5,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyRGGBPKRCRVXUNM-CMPLNLGQSA-N
XLogP0.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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]-(2-ethylpyrimidin-5-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone (CID 72909202) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-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]-(2-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone is CCc1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone?
The InChIKey is RGGBPKRCRVXUNM-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H20N4O/c1-2-13-16-6-11(7-17-13)14(19)18-8-10-4-3-5-15-12(10)9-18/h6-7,10,12,15H,2-5,8-9H2,1H3/t10-,12+/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]-(2-ethylpyrimidin-5-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-ethylpyrimidin-5-yl)methanone has a molecular weight of 260.34 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(2-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72909202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).