6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C14H17N3O — CID 163660533

IUPAC6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILES[H]/N=C1/C2NCCCC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17N3O/c15-13-12-11(7-4-8-16-12)14(18)17(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2/b15-13-
InChIKeyITZXOFXPVRCYHE-SQFISAMPSA-N
MW243.31 g/mol
LogP1.37
Rot. Bonds2

About 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 163660533) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID163660533
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILES[H]/N=C1/C2NCCCC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17N3O/c15-13-12-11(7-4-8-16-12)14(18)17(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2/b15-13-
InChIKeyITZXOFXPVRCYHE-SQFISAMPSA-N
XLogP1.37
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 163660533) is 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is [H]/N=C1/C2NCCCC2C(=O)N1Cc1ccccc1.
What is the InChIKey of 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ITZXOFXPVRCYHE-SQFISAMPSA-N. The full InChI is InChI=1S/C14H17N3O/c15-13-12-11(7-4-8-16-12)14(18)17(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2/b15-13-.
What are the key properties of 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 243.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 163660533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).