[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate

C22H35N3O4 — CID 13304538

IUPAC[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H35N3O4/c1-3-4-5-10-20(26)29-17(15-24-13-11-23(2)12-14-24)16-25-21(27)18-8-6-7-9-19(18)22(25)28/h6-7,17-19H,3-5,8-16H2,1-2H3/t17?,18-,19+
InChIKeyBUWCBLIBEFOJGC-YQQQUEKLSA-N
MW405.54 g/mol
LogP1.68
Rot. Bonds9

About [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate

[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate (PubChem CID 13304538) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate.

Molecular Properties

Compound Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
PubChem CID13304538
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H35N3O4/c1-3-4-5-10-20(26)29-17(15-24-13-11-23(2)12-14-24)16-25-21(27)18-8-6-7-9-19(18)22(25)28/h6-7,17-19H,3-5,8-16H2,1-2H3/t17?,18-,19+
InChIKeyBUWCBLIBEFOJGC-YQQQUEKLSA-N
XLogP1.68
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate (CID 13304538) is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate.
What is the SMILES notation for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The canonical SMILES for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The InChIKey is BUWCBLIBEFOJGC-YQQQUEKLSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-3-4-5-10-20(26)29-17(15-24-13-11-23(2)12-14-24)16-25-21(27)18-8-6-7-9-19(18)22(25)28/h6-7,17-19H,3-5,8-16H2,1-2H3/t17?,18-,19+.
What are the key properties of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate has a molecular weight of 405.54 g/mol, XLogP of 1.68, 9 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,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 13304538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).