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

C13H18N4O3 — CID 102680033

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c1-15-7-10(17(19)20)5-12(15)13(18)16-6-9-3-2-4-14-11(9)8-16/h5,7,9,11,14H,2-4,6,8H2,1H3/t9-,11+/m0/s1
InChIKeyCGRUWUFACFLHQC-GXSJLCMTSA-N
MW278.31 g/mol
LogP0.76
Rot. Bonds2

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone (PubChem CID 102680033) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
PubChem CID102680033
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c1-15-7-10(17(19)20)5-12(15)13(18)16-6-9-3-2-4-14-11(9)8-16/h5,7,9,11,14H,2-4,6,8H2,1H3/t9-,11+/m0/s1
InChIKeyCGRUWUFACFLHQC-GXSJLCMTSA-N
XLogP0.76
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methyl-4-nitropyrrol-2-yl)methanone?
The IUPAC name of [(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) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-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-methyl-4-nitropyrrol-2-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone is Cn1cc([N+](=O)[O-])cc1C(=O)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]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The InChIKey is CGRUWUFACFLHQC-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-7-10(17(19)20)5-12(15)13(18)16-6-9-3-2-4-14-11(9)8-16/h5,7,9,11,14H,2-4,6,8H2,1H3/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]-(1-methyl-4-nitropyrrol-2-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone has a molecular weight of 278.31 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-4-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 102680033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).