(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H22N2O2 — CID 7099552

IUPAC(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCCCC1
InChIInChI=1S/C14H22N2O2/c17-13-11-6-2-3-7-12(11)14(18)16(13)10-15-8-4-1-5-9-15/h11-12H,1-10H2/t11-,12-/m1/s1
InChIKeyWWWBOUHOPCWDGL-VXGBXAGGSA-N
MW250.34 g/mol
LogP1.61
Rot. Bonds2

About (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7099552) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7099552
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCCCC1
InChIInChI=1S/C14H22N2O2/c17-13-11-6-2-3-7-12(11)14(18)16(13)10-15-8-4-1-5-9-15/h11-12H,1-10H2/t11-,12-/m1/s1
InChIKeyWWWBOUHOPCWDGL-VXGBXAGGSA-N
XLogP1.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.61
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 (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7099552) is (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCCCC1.
What is the InChIKey of (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WWWBOUHOPCWDGL-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N2O2/c17-13-11-6-2-3-7-12(11)14(18)16(13)10-15-8-4-1-5-9-15/h11-12H,1-10H2/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 250.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7099552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).