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

C14H22N4O — CID 70715204

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C14H22N4O/c1-10(2)18-8-12(6-16-18)14(19)17-7-11-4-3-5-15-13(11)9-17/h6,8,10-11,13,15H,3-5,7,9H2,1-2H3/t11-,13+/m0/s1
InChIKeyLAEMEPXDASKWMB-WCQYABFASA-N
MW262.36 g/mol
LogP1.29
Rot. Bonds2

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 70715204) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID70715204
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C14H22N4O/c1-10(2)18-8-12(6-16-18)14(19)17-7-11-4-3-5-15-13(11)9-17/h6,8,10-11,13,15H,3-5,7,9H2,1-2H3/t11-,13+/m0/s1
InChIKeyLAEMEPXDASKWMB-WCQYABFASA-N
XLogP1.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
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-propan-2-ylpyrazol-4-yl)methanone with MolForge

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
CID 74881679
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone
CID 102679903
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 78086838
5-methyl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122117281
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone
CID 102679809
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 155836066
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 102679789
1-propan-2-yl-4-pyrrolidin-2-ylpyrazole
CID 83828132

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-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 70715204) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(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]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is LAEMEPXDASKWMB-WCQYABFASA-N. The full InChI is InChI=1S/C14H22N4O/c1-10(2)18-8-12(6-16-18)14(19)17-7-11-4-3-5-15-13(11)9-17/h6,8,10-11,13,15H,3-5,7,9H2,1-2H3/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]-(1-propan-2-ylpyrazol-4-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 1.29, 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]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 70715204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).