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

C15H22N4O — CID 72915267

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C15H22N4O/c1-10(2)14-17-6-12(7-18-14)15(20)19-8-11-4-3-5-16-13(11)9-19/h6-7,10-11,13,16H,3-5,8-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyYTEOEROYEHTIMF-WCQYABFASA-N
MW274.37 g/mol
LogP1.42
Rot. Bonds2

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 72915267) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID72915267
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C15H22N4O/c1-10(2)14-17-6-12(7-18-14)15(20)19-8-11-4-3-5-16-13(11)9-19/h6-7,10-11,13,16H,3-5,8-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyYTEOEROYEHTIMF-WCQYABFASA-N
XLogP1.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.42
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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-5-yl)methanone (CID 72915267) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-5-yl)methanone is CC(C)c1ncc(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-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is YTEOEROYEHTIMF-WCQYABFASA-N. The full InChI is InChI=1S/C15H22N4O/c1-10(2)14-17-6-12(7-18-14)15(20)19-8-11-4-3-5-16-13(11)9-19/h6-7,10-11,13,16H,3-5,8-9H2,1-2H3/t11-,13+/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-propan-2-ylpyrimidin-5-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 274.37 g/mol, XLogP of 1.42, 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-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72915267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).