2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H24N2O3 — CID 17400639

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1CCCC(C)N1C(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C17H24N2O3/c1-11-6-5-7-12(2)19(11)15(20)10-18-16(21)13-8-3-4-9-14(13)17(18)22/h3-4,11-14H,5-10H2,1-2H3
InChIKeyMKAXFXKSKVRDKB-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.73
Rot. Bonds2

About 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17400639) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17400639
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1CCCC(C)N1C(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C17H24N2O3/c1-11-6-5-7-12(2)19(11)15(20)10-18-16(21)13-8-3-4-9-14(13)17(18)22/h3-4,11-14H,5-10H2,1-2H3
InChIKeyMKAXFXKSKVRDKB-UHFFFAOYSA-N
XLogP1.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.73
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 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17400639) is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1CCCC(C)N1C(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MKAXFXKSKVRDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11-6-5-7-12(2)19(11)15(20)10-18-16(21)13-8-3-4-9-14(13)17(18)22/h3-4,11-14H,5-10H2,1-2H3.
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 304.39 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17400639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).