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

C15H17N3O5 — CID 166288894

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H17N3O5/c19-15(17-6-9-2-1-3-16-11(9)7-17)10-4-13-14(23-8-22-13)5-12(10)18(20)21/h4-5,9,11,16H,1-3,6-8H2/t9-,11+/m0/s1
InChIKeyOSWMKIUVLVIDIK-GXSJLCMTSA-N
MW319.32 g/mol
LogP1.15
Rot. Bonds2

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone (PubChem CID 166288894) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
PubChem CID166288894
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H17N3O5/c19-15(17-6-9-2-1-3-16-11(9)7-17)10-4-13-14(23-8-22-13)5-12(10)18(20)21/h4-5,9,11,16H,1-3,6-8H2/t9-,11+/m0/s1
InChIKeyOSWMKIUVLVIDIK-GXSJLCMTSA-N
XLogP1.15
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
CID 102679816
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102680252
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(4-methyl-3-nitrophenyl)methanone
CID 102680092
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyl-4-nitrophenyl)methanone
CID 102679895
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102679572
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone
CID 102679582
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 102680033
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,4-dihydroxyphenyl)methanone
CID 102680487
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-chlorofuran-3-yl)methanone
CID 106688634
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
CID 102679989
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344

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]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone (CID 166288894) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-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]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone is O=C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is OSWMKIUVLVIDIK-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-15(17-6-9-2-1-3-16-11(9)7-17)10-4-13-14(23-8-22-13)5-12(10)18(20)21/h4-5,9,11,16H,1-3,6-8H2/t9-,11+/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]-(6-nitro-1,3-benzodioxol-5-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 319.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(6-nitro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 166288894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).