(4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione

C10H12N2O3 — CID 138964070

IUPAC(4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione
SMILESCCN1C(=O)[C@H]2NC(=O)C(C)=C[C@H]2C1=O
InChIInChI=1S/C10H12N2O3/c1-3-12-9(14)6-4-5(2)8(13)11-7(6)10(12)15/h4,6-7H,3H2,1-2H3,(H,11,13)/t6-,7+/m1/s1
InChIKeyBEEBEFSTDRPSID-RQJHMYQMSA-N
MW208.22 g/mol
LogP-0.56
Rot. Bonds1

About (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione

(4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione (PubChem CID 138964070) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione.

Molecular Properties

Compound Name(4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione
PubChem CID138964070
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione
SMILESCCN1C(=O)[C@H]2NC(=O)C(C)=C[C@H]2C1=O
InChIInChI=1S/C10H12N2O3/c1-3-12-9(14)6-4-5(2)8(13)11-7(6)10(12)15/h4,6-7H,3H2,1-2H3,(H,11,13)/t6-,7+/m1/s1
InChIKeyBEEBEFSTDRPSID-RQJHMYQMSA-N
XLogP-0.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione?
The IUPAC name of (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione (CID 138964070) is (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione.
What is the SMILES notation for (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione?
The canonical SMILES for (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione is CCN1C(=O)[C@H]2NC(=O)C(C)=C[C@H]2C1=O.
What is the InChIKey of (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione?
The InChIKey is BEEBEFSTDRPSID-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-12-9(14)6-4-5(2)8(13)11-7(6)10(12)15/h4,6-7H,3H2,1-2H3,(H,11,13)/t6-,7+/m1/s1.
What are the key properties of (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione?
(4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione has a molecular weight of 208.22 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-ethyl-3-methyl-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-2,5,7-trione is sourced from PubChem (CID 138964070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).