4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride

C39H48Cl2N6O8 — CID 158847293

IUPAC4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2ccccc2)C(COc2cccnc2)C1.Cl.Cl.O=C(Oc1ccccc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C22H27N3O5.C17H19N3O3.2ClH/c1-22(2,3)30-20(26)24-12-13-25(21(27)29-18-8-5-4-6-9-18)17(15-24)16-28-19-10-7-11-23-14-19;21-17(23-15-5-2-1-3-6-15)20-10-9-19-11-14(20)13-22-16-7-4-8-18-12-16;;/h4-11,14,17H,12-13,15-16H2,1-3H3;1-8,12,14,19H,9-11,13H2;2*1H
InChIKeyFIUJUNOFFACKPE-UHFFFAOYSA-N
MW799.75 g/mol
LogP6.36
Rot. Bonds8

About 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride

4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride (PubChem CID 158847293) has the molecular formula C39H48Cl2N6O8 and a molecular weight of 799.75 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
PubChem CID158847293
Molecular FormulaC39H48Cl2N6O8
Molecular Weight799.75 g/mol
Exact Mass798.29
IUPAC Name4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2ccccc2)C(COc2cccnc2)C1.Cl.Cl.O=C(Oc1ccccc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C22H27N3O5.C17H19N3O3.2ClH/c1-22(2,3)30-20(26)24-12-13-25(21(27)29-18-8-5-4-6-9-18)17(15-24)16-28-19-10-7-11-23-14-19;21-17(23-15-5-2-1-3-6-15)20-10-9-19-11-14(20)13-22-16-7-4-8-18-12-16;;/h4-11,14,17H,12-13,15-16H2,1-3H3;1-8,12,14,19H,9-11,13H2;2*1H
InChIKeyFIUJUNOFFACKPE-UHFFFAOYSA-N
XLogP6.36
TPSA144.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.75
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride with MolForge

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Related Compounds

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CID 162002772
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
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CID 89313286
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CID 161075955
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CID 24878117
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CID 24878113
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
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N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
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CID 66797636
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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride (CID 158847293) is 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)Oc2ccccc2)C(COc2cccnc2)C1.Cl.Cl.O=C(Oc1ccccc1)N1CCNCC1COc1cccnc1.
What is the InChIKey of 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride?
The InChIKey is FIUJUNOFFACKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5.C17H19N3O3.2ClH/c1-22(2,3)30-20(26)24-12-13-25(21(27)29-18-8-5-4-6-9-18)17(15-24)16-28-19-10-7-11-23-14-19;21-17(23-15-5-2-1-3-6-15)20-10-9-19-11-14(20)13-22-16-7-4-8-18-12-16;;/h4-11,14,17H,12-13,15-16H2,1-3H3;1-8,12,14,19H,9-11,13H2;2*1H.
What are the key properties of 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride?
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride has a molecular weight of 799.75 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 158847293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).