(3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C18H17N3O4 — CID 72875015

IUPAC(3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(C(=O)Cn3ccc4ccccc4c3=O)C[C@H]2C1=O
InChIInChI=1S/C18H17N3O4/c1-19-16(23)13-8-21(9-14(13)17(19)24)15(22)10-20-7-6-11-4-2-3-5-12(11)18(20)25/h2-7,13-14H,8-10H2,1H3/t13-,14+
InChIKeyDYTHVGRUMXVUBY-OKILXGFUSA-N
MW339.35 g/mol
LogP0.07
Rot. Bonds2

About (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 72875015) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID72875015
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(C(=O)Cn3ccc4ccccc4c3=O)C[C@H]2C1=O
InChIInChI=1S/C18H17N3O4/c1-19-16(23)13-8-21(9-14(13)17(19)24)15(22)10-20-7-6-11-4-2-3-5-12(11)18(20)25/h2-7,13-14H,8-10H2,1H3/t13-,14+
InChIKeyDYTHVGRUMXVUBY-OKILXGFUSA-N
XLogP0.07
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 72875015) is (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CN1C(=O)[C@H]2CN(C(=O)Cn3ccc4ccccc4c3=O)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is DYTHVGRUMXVUBY-OKILXGFUSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-19-16(23)13-8-21(9-14(13)17(19)24)15(22)10-20-7-6-11-4-2-3-5-12(11)18(20)25/h2-7,13-14H,8-10H2,1H3/t13-,14+.
What are the key properties of (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 339.35 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 72875015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).