(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione

C15H16N2O3 — CID 138964072

IUPAC(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione
SMILESCC(C)(C)N1C(=O)[C@H]2NC(=O)c3ccccc3[C@H]2C1=O
InChIInChI=1S/C15H16N2O3/c1-15(2,3)17-13(19)10-8-6-4-5-7-9(8)12(18)16-11(10)14(17)20/h4-7,10-11H,1-3H3,(H,16,18)/t10-,11+/m1/s1
InChIKeyLKCIAFOYKGAZDI-MNOVXSKESA-N
MW272.30 g/mol
LogP1.05
Rot. Bonds

About (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione

(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione (PubChem CID 138964072) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione.

Molecular Properties

Compound Name(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione
PubChem CID138964072
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione
SMILESCC(C)(C)N1C(=O)[C@H]2NC(=O)c3ccccc3[C@H]2C1=O
InChIInChI=1S/C15H16N2O3/c1-15(2,3)17-13(19)10-8-6-4-5-7-9(8)12(18)16-11(10)14(17)20/h4-7,10-11H,1-3H3,(H,16,18)/t10-,11+/m1/s1
InChIKeyLKCIAFOYKGAZDI-MNOVXSKESA-N
XLogP1.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
3-cyclopentyl-2,3-dihydroisoindol-1-one
CID 84733844
2,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-3-one
CID 153205873
5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722573
(3R)-3-(1-methylindol-3-yl)-2,3-dihydroisoindol-1-one
CID 53348652
(2R)-2-(2-fluoropropan-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 139148239
1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one
CID 82274917
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
1,3-ditert-butyl-3H-indol-2-one
CID 11368584
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one
CID 102207544

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione?
The IUPAC name of (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione (CID 138964072) is (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione.
What is the SMILES notation for (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione?
The canonical SMILES for (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione is CC(C)(C)N1C(=O)[C@H]2NC(=O)c3ccccc3[C@H]2C1=O.
What is the InChIKey of (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione?
The InChIKey is LKCIAFOYKGAZDI-MNOVXSKESA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(2,3)17-13(19)10-8-6-4-5-7-9(8)12(18)16-11(10)14(17)20/h4-7,10-11H,1-3H3,(H,16,18)/t10-,11+/m1/s1.
What are the key properties of (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione?
(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione has a molecular weight of 272.30 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione is sourced from PubChem (CID 138964072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).