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

C20H31N3O4 — CID 54033337

IUPAC[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C20H31N3O4/c1-14(2)20(26)27-15(12-22-10-8-21(3)9-11-22)13-23-18(24)16-6-4-5-7-17(16)19(23)25/h4-5,14-15,24-25H,6-13H2,1-3H3
InChIKeyLHECLCSGEPMTJW-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.37
Rot. Bonds6

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

[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate (PubChem CID 54033337) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
PubChem CID54033337
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C20H31N3O4/c1-14(2)20(26)27-15(12-22-10-8-21(3)9-11-22)13-23-18(24)16-6-4-5-7-17(16)19(23)25/h4-5,14-15,24-25H,6-13H2,1-3H3
InChIKeyLHECLCSGEPMTJW-UHFFFAOYSA-N
XLogP1.37
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
[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
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-(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
Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohex-4-ene-1,2-dicarboxylate
CID 54190167
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54298217
[1-[(7R)-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 57081189

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] 2-methylpropanoate?
The IUPAC name of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate (CID 54033337) is [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate is CC(C)C(=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] 2-methylpropanoate?
The InChIKey is LHECLCSGEPMTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-14(2)20(26)27-15(12-22-10-8-21(3)9-11-22)13-23-18(24)16-6-4-5-7-17(16)19(23)25/h4-5,14-15,24-25H,6-13H2,1-3H3.
What are the key properties of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate has a molecular weight of 377.49 g/mol, XLogP of 1.37, 6 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] 2-methylpropanoate is sourced from PubChem (CID 54033337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).