tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate

C21H33N5O6 — CID 176895126

IUPACtert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2C(O)N(C2NCC(O)NC2O)C3O)CC1
InChIInChI=1S/C21H33N5O6/c1-21(2,3)32-20(31)25-9-7-24(8-10-25)13-6-4-5-12-15(13)19(30)26(18(12)29)16-17(28)23-14(27)11-22-16/h4-6,14,16-19,22-23,27-30H,7-11H2,1-3H3
InChIKeyZYAYDSFJMGYLMX-UHFFFAOYSA-N
MW451.52 g/mol
LogP-0.80
Rot. Bonds2

About tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate (PubChem CID 176895126) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate
PubChem CID176895126
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Nametert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2C(O)N(C2NCC(O)NC2O)C3O)CC1
InChIInChI=1S/C21H33N5O6/c1-21(2,3)32-20(31)25-9-7-24(8-10-25)13-6-4-5-12-15(13)19(30)26(18(12)29)16-17(28)23-14(27)11-22-16/h4-6,14,16-19,22-23,27-30H,7-11H2,1-3H3
InChIKeyZYAYDSFJMGYLMX-UHFFFAOYSA-N
XLogP-0.80
TPSA141.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate (CID 176895126) is tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2C(O)N(C2NCC(O)NC2O)C3O)CC1.
What is the InChIKey of tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate?
The InChIKey is ZYAYDSFJMGYLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-21(2,3)32-20(31)25-9-7-24(8-10-25)13-6-4-5-12-15(13)19(30)26(18(12)29)16-17(28)23-14(27)11-22-16/h4-6,14,16-19,22-23,27-30H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of -0.80, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176895126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).