5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

C15H22Cl2N2O2 — CID 90485172

IUPAC5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CC=C(Cl)CC2C(=O)N1CCN1CCCCC1
InChIInChI=1S/C15H21ClN2O2.ClH/c16-11-4-5-12-13(10-11)15(20)18(14(12)19)9-8-17-6-2-1-3-7-17;/h4,12-13H,1-3,5-10H2;1H
InChIKeyASMKWUJXLVRDNY-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.41
Rot. Bonds3

About 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (PubChem CID 90485172) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
PubChem CID90485172
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CC=C(Cl)CC2C(=O)N1CCN1CCCCC1
InChIInChI=1S/C15H21ClN2O2.ClH/c16-11-4-5-12-13(10-11)15(20)18(14(12)19)9-8-17-6-2-1-3-7-17;/h4,12-13H,1-3,5-10H2;1H
InChIKeyASMKWUJXLVRDNY-UHFFFAOYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.41
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 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (CID 90485172) is 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is Cl.O=C1C2CC=C(Cl)CC2C(=O)N1CCN1CCCCC1.
What is the InChIKey of 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The InChIKey is ASMKWUJXLVRDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c16-11-4-5-12-13(10-11)15(20)18(14(12)19)9-8-17-6-2-1-3-7-17;/h4,12-13H,1-3,5-10H2;1H.
What are the key properties of 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 90485172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).