[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate

C22H35N3O4 — CID 54298217

IUPAC[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)CC=CC2
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/h6-7,17,27-28H,3-5,8-16H2,1-2H3
InChIKeySCGYMXDZJHEEHK-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.29
Rot. Bonds9

About [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate

[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate (PubChem CID 54298217) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
PubChem CID54298217
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)CC=CC2
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/h6-7,17,27-28H,3-5,8-16H2,1-2H3
InChIKeySCGYMXDZJHEEHK-UHFFFAOYSA-N
XLogP2.29
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-hexylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 53647463
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-hexylpiperazin-1-yl)propan-2-yl] benzoate
CID 53664117
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 53789761
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-(4-propylpiperazin-1-yl)propan-2-yl] hexadecanoate
CID 53813250
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-phenylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 53864911
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977
2-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4,7-dihydroisoindole-1,3-diol
CID 53979474
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 54033337
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54165793

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The IUPAC name of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate (CID 54298217) is [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate.
What is the SMILES notation for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The canonical SMILES for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The InChIKey is SCGYMXDZJHEEHK-UHFFFAOYSA-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/h6-7,17,27-28H,3-5,8-16H2,1-2H3.
What are the key properties of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate has a molecular weight of 405.54 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 54298217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).