(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H22ClN3O3 — CID 8581240

IUPAC(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c21-16-7-3-4-8-17(16)22-9-11-23(12-10-22)18(25)13-24-19(26)14-5-1-2-6-15(14)20(24)27/h1-4,7-8,14-15H,5-6,9-13H2/t14-,15-/m0/s1
InChIKeyHGKBTJJHPBADQD-GJZGRUSLSA-N
MW387.87 g/mol
LogP1.94
Rot. Bonds3

About (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 8581240) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID8581240
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c21-16-7-3-4-8-17(16)22-9-11-23(12-10-22)18(25)13-24-19(26)14-5-1-2-6-15(14)20(24)27/h1-4,7-8,14-15H,5-6,9-13H2/t14-,15-/m0/s1
InChIKeyHGKBTJJHPBADQD-GJZGRUSLSA-N
XLogP1.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43044215
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98347786
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17406638
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6463467
3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 9082251
1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 26014846
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17424794
(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952020
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4099040
4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 8581240) is (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HGKBTJJHPBADQD-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-16-7-3-4-8-17(16)22-9-11-23(12-10-22)18(25)13-24-19(26)14-5-1-2-6-15(14)20(24)27/h1-4,7-8,14-15H,5-6,9-13H2/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 387.87 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 8581240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).