(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H16N2O2 — CID 927731

IUPAC(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N(c3cccnc3)C(=O)[C@H]2C1
InChIInChI=1S/C15H16N2O2/c1-9-6-10(2)13-12(7-9)14(18)17(15(13)19)11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3/t10-,12+,13-/m1/s1
InChIKeyPKDBWPWERJPOCF-KGYLQXTDSA-N
MW256.30 g/mol
LogP2.17
Rot. Bonds1

About (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 927731) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID927731
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N(c3cccnc3)C(=O)[C@H]2C1
InChIInChI=1S/C15H16N2O2/c1-9-6-10(2)13-12(7-9)14(18)17(15(13)19)11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3/t10-,12+,13-/m1/s1
InChIKeyPKDBWPWERJPOCF-KGYLQXTDSA-N
XLogP2.17
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 ≤ 52.17
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 (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 927731) is (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C[C@@H](C)[C@H]2C(=O)N(c3cccnc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PKDBWPWERJPOCF-KGYLQXTDSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9-6-10(2)13-12(7-9)14(18)17(15(13)19)11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3/t10-,12+,13-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 927731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).