tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

C47H52Cl2N6O8 — CID 161075955

IUPACtert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)o2)C(COc2cccnc2)C1.Cl.Cl.O=C(c1ccc(-c2ccccc2)o1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C26H29N3O5.C21H21N3O3.2ClH/c1-26(2,3)34-25(31)28-14-15-29(20(17-28)18-32-21-10-7-13-27-16-21)24(30)23-12-11-22(33-23)19-8-5-4-6-9-19;25-21(20-9-8-19(27-20)16-5-2-1-3-6-16)24-12-11-23-13-17(24)15-26-18-7-4-10-22-14-18;;/h4-13,16,20H,14-15,17-18H2,1-3H3;1-10,14,17,23H,11-13,15H2;2*1H
InChIKeyXREDBQLBVIEHAH-UHFFFAOYSA-N
MW899.87 g/mol
LogP8.16
Rot. Bonds10

About tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 161075955) has the molecular formula C47H52Cl2N6O8 and a molecular weight of 899.87 g/mol. Its IUPAC name is tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID161075955
Molecular FormulaC47H52Cl2N6O8
Molecular Weight899.87 g/mol
Exact Mass898.32
IUPAC Nametert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)o2)C(COc2cccnc2)C1.Cl.Cl.O=C(c1ccc(-c2ccccc2)o1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C26H29N3O5.C21H21N3O3.2ClH/c1-26(2,3)34-25(31)28-14-15-29(20(17-28)18-32-21-10-7-13-27-16-21)24(30)23-12-11-22(33-23)19-8-5-4-6-9-19;25-21(20-9-8-19(27-20)16-5-2-1-3-6-16)24-12-11-23-13-17(24)15-26-18-7-4-10-22-14-18;;/h4-13,16,20H,14-15,17-18H2,1-3H3;1-10,14,17,23H,11-13,15H2;2*1H
InChIKeyXREDBQLBVIEHAH-UHFFFAOYSA-N
XLogP8.16
TPSA152.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.87
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796692
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
[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797003
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]methanone
CID 158213092
[5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797196
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796546
N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643580
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340
tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (CID 161075955) is tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)o2)C(COc2cccnc2)C1.Cl.Cl.O=C(c1ccc(-c2ccccc2)o1)N1CCNCC1COc1cccnc1.
What is the InChIKey of tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is XREDBQLBVIEHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5.C21H21N3O3.2ClH/c1-26(2,3)34-25(31)28-14-15-29(20(17-28)18-32-21-10-7-13-27-16-21)24(30)23-12-11-22(33-23)19-8-5-4-6-9-19;25-21(20-9-8-19(27-20)16-5-2-1-3-6-16)24-12-11-23-13-17(24)15-26-18-7-4-10-22-14-18;;/h4-13,16,20H,14-15,17-18H2,1-3H3;1-10,14,17,23H,11-13,15H2;2*1H.
What are the key properties of tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 899.87 g/mol, XLogP of 8.16, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 161075955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).