(3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H22N2O2 — CID 132837697

IUPAC(3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=C[C@@H](N2CCCCC2)[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C16H22N2O2/c1-3-11-9-12-14(16(20)17(2)15(12)19)13(10-11)18-7-5-4-6-8-18/h3,10,12-14H,1,4-9H2,2H3/t12-,13+,14-/m0/s1
InChIKeyIOLMMCDXBXTZFM-MJBXVCDLSA-N
MW274.36 g/mol
LogP1.59
Rot. Bonds2

About (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 132837697) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID132837697
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=C[C@@H](N2CCCCC2)[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C16H22N2O2/c1-3-11-9-12-14(16(20)17(2)15(12)19)13(10-11)18-7-5-4-6-8-18/h3,10,12-14H,1,4-9H2,2H3/t12-,13+,14-/m0/s1
InChIKeyIOLMMCDXBXTZFM-MJBXVCDLSA-N
XLogP1.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 132837697) is (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CC1=C[C@@H](N2CCCCC2)[C@H]2C(=O)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IOLMMCDXBXTZFM-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-11-9-12-14(16(20)17(2)15(12)19)13(10-11)18-7-5-4-6-8-18/h3,10,12-14H,1,4-9H2,2H3/t12-,13+,14-/m0/s1.
What are the key properties of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 274.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-6-ethenyl-2-methyl-4-piperidin-1-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 132837697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).