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

C15H24N4O — CID 102679909

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)n(CC)n1
InChIInChI=1S/C15H24N4O/c1-3-12-8-14(19(4-2)17-12)15(20)18-9-11-6-5-7-16-13(11)10-18/h8,11,13,16H,3-7,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyYQOPHXHCPIUIGS-WCQYABFASA-N
MW276.38 g/mol
LogP1.29
Rot. Bonds3

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone (PubChem CID 102679909) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone
PubChem CID102679909
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)n(CC)n1
InChIInChI=1S/C15H24N4O/c1-3-12-8-14(19(4-2)17-12)15(20)18-9-11-6-5-7-16-13(11)10-18/h8,11,13,16H,3-7,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyYQOPHXHCPIUIGS-WCQYABFASA-N
XLogP1.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.29
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]-(1,3-diethylpyrazol-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]-(1,3-diethylpyrazol-5-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone (CID 102679909) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-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]-(1,3-diethylpyrazol-5-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)n(CC)n1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone?
The InChIKey is YQOPHXHCPIUIGS-WCQYABFASA-N. The full InChI is InChI=1S/C15H24N4O/c1-3-12-8-14(19(4-2)17-12)15(20)18-9-11-6-5-7-16-13(11)10-18/h8,11,13,16H,3-7,9-10H2,1-2H3/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]-(1,3-diethylpyrazol-5-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone has a molecular weight of 276.38 g/mol, XLogP of 1.29, 3 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]-(1,3-diethylpyrazol-5-yl)methanone is sourced from PubChem (CID 102679909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).