6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione

C15H18N2O2 — CID 70812884

IUPAC6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC12CCCNC1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H18N2O2/c1-15-8-5-9-16-12(15)13(18)17(14(15)19)10-11-6-3-2-4-7-11/h2-4,6-7,12,16H,5,8-10H2,1H3
InChIKeyRPRSCNQFYNWLOP-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.31
Rot. Bonds2

About 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione

6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 70812884) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID70812884
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC12CCCNC1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H18N2O2/c1-15-8-5-9-16-12(15)13(18)17(14(15)19)10-11-6-3-2-4-7-11/h2-4,6-7,12,16H,5,8-10H2,1H3
InChIKeyRPRSCNQFYNWLOP-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Related Compounds

(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(1R,4S)-2-benzyl-1-phenyl-2,5-diazaspiro[3.4]octan-3-one
CID 11818658
(3R,3aS,6aS)-5-benzyl-3,3a-diphenyl-1,2,3,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 175865278
2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 11324976
(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 101093631
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
3-benzyl-5-cyclobutylimidazolidine-2,4-dione
CID 130900496
(4S,4aS)-1-benzyl-4,4a,8-trimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 10850573
2-benzyl-2,9-diazaspiro[4.5]decane-1,3-dione;hydrochloride
CID 118741619
1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one
CID 11427655
(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione
CID 118487994
(1R,5R,7R)-8-benzyl-7-methyl-8,10-diazatricyclo[5.2.2.01,5]undecane-9,11-dione
CID 11243092

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 70812884) is 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione is CC12CCCNC1C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is RPRSCNQFYNWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15-8-5-9-16-12(15)13(18)17(14(15)19)10-11-6-3-2-4-7-11/h2-4,6-7,12,16H,5,8-10H2,1H3.
What are the key properties of 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione?
6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 258.32 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 70812884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).