(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H16N2O2 — CID 98336403

IUPAC(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(c3cccc(C)n3)C(=O)[C@H]2C1
InChIInChI=1S/C15H16N2O2/c1-9-6-7-11-12(8-9)15(19)17(14(11)18)13-5-3-4-10(2)16-13/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyRVDZYRLTGXQITK-RYUDHWBXSA-N
MW256.30 g/mol
LogP2.24
Rot. Bonds1

About (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98336403) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98336403
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(c3cccc(C)n3)C(=O)[C@H]2C1
InChIInChI=1S/C15H16N2O2/c1-9-6-7-11-12(8-9)15(19)17(14(11)18)13-5-3-4-10(2)16-13/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyRVDZYRLTGXQITK-RYUDHWBXSA-N
XLogP2.24
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98336403) is (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@@H]2C(=O)N(c3cccc(C)n3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RVDZYRLTGXQITK-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9-6-7-11-12(8-9)15(19)17(14(11)18)13-5-3-4-10(2)16-13/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98336403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).