[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate

C23H30ClN3O4 — CID 13304595

IUPAC[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(CN1CCN(c2cccc(Cl)c2)CC1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C23H30ClN3O4/c1-16(28)31-19(15-27-22(29)20-7-2-3-8-21(20)23(27)30)14-25-9-11-26(12-10-25)18-6-4-5-17(24)13-18/h4-6,13,19-21H,2-3,7-12,14-15H2,1H3/t19?,20-,21+
InChIKeyDZYDSGZTIRWKGS-SEJPIABJSA-N
MW447.96 g/mol
LogP2.57
Rot. Bonds6

About [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate

[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate (PubChem CID 13304595) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate
PubChem CID13304595
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(CN1CCN(c2cccc(Cl)c2)CC1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C23H30ClN3O4/c1-16(28)31-19(15-27-22(29)20-7-2-3-8-21(20)23(27)30)14-25-9-11-26(12-10-25)18-6-4-5-17(24)13-18/h4-6,13,19-21H,2-3,7-12,14-15H2,1H3/t19?,20-,21+
InChIKeyDZYDSGZTIRWKGS-SEJPIABJSA-N
XLogP2.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate with MolForge

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Related Compounds

[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propan-2-yl] benzoate;oxalic acid
CID 22828279
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-cyclohexylpyrrolidine-2,5-dione
CID 25269976
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 10247408
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 41435362
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 42584575
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptylacetamide
CID 6464509
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 6448275
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11918569
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate?
The IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate (CID 13304595) is [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate?
The canonical SMILES for [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate is CC(=O)OC(CN1CCN(c2cccc(Cl)c2)CC1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate?
The InChIKey is DZYDSGZTIRWKGS-SEJPIABJSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-16(28)31-19(15-27-22(29)20-7-2-3-8-21(20)23(27)30)14-25-9-11-26(12-10-25)18-6-4-5-17(24)13-18/h4-6,13,19-21H,2-3,7-12,14-15H2,1H3/t19?,20-,21+.
What are the key properties of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate?
[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate has a molecular weight of 447.96 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 13304595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).