[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate

C30H39N3O7 — CID 11555810

IUPAC[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
SMILESCC(=O)OC1C=CC(OC(C)=O)C2C(=O)N(CCCN3CCN(c4ccccc4OC4CCCC4)CC3)C(=O)C12
InChIInChI=1S/C30H39N3O7/c1-20(34)38-25-12-13-26(39-21(2)35)28-27(25)29(36)33(30(28)37)15-7-14-31-16-18-32(19-17-31)23-10-5-6-11-24(23)40-22-8-3-4-9-22/h5-6,10-13,22,25-28H,3-4,7-9,14-19H2,1-2H3
InChIKeyJJCOHSLQRZQXOB-UHFFFAOYSA-N
MW553.66 g/mol
LogP2.55
Rot. Bonds9

About [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate

[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate (PubChem CID 11555810) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate.

Molecular Properties

Compound Name[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
PubChem CID11555810
Molecular FormulaC30H39N3O7
Molecular Weight553.66 g/mol
Exact Mass553.28
IUPAC Name[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
SMILESCC(=O)OC1C=CC(OC(C)=O)C2C(=O)N(CCCN3CCN(c4ccccc4OC4CCCC4)CC3)C(=O)C12
InChIInChI=1S/C30H39N3O7/c1-20(34)38-25-12-13-26(39-21(2)35)28-27(25)29(36)33(30(28)37)15-7-14-31-16-18-32(19-17-31)23-10-5-6-11-24(23)40-22-8-3-4-9-22/h5-6,10-13,22,25-28H,3-4,7-9,14-19H2,1-2H3
InChIKeyJJCOHSLQRZQXOB-UHFFFAOYSA-N
XLogP2.55
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
The IUPAC name of [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate (CID 11555810) is [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate.
What is the SMILES notation for [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
The canonical SMILES for [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate is CC(=O)OC1C=CC(OC(C)=O)C2C(=O)N(CCCN3CCN(c4ccccc4OC4CCCC4)CC3)C(=O)C12.
What is the InChIKey of [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
The InChIKey is JJCOHSLQRZQXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-20(34)38-25-12-13-26(39-21(2)35)28-27(25)29(36)33(30(28)37)15-7-14-31-16-18-32(19-17-31)23-10-5-6-11-24(23)40-22-8-3-4-9-22/h5-6,10-13,22,25-28H,3-4,7-9,14-19H2,1-2H3.
What are the key properties of [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate has a molecular weight of 553.66 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate is sourced from PubChem (CID 11555810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).