tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride

C31H46Cl4N6O6 — CID 69379412

IUPACtert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
SMILESCC(C)OC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.CC(C)OC(=O)c1cnc(N2CCNCC2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C18H26ClN3O4.C13H18ClN3O2.2ClH/c1-12(2)25-16(23)13-10-14(19)15(20-11-13)21-6-8-22(9-7-21)17(24)26-18(3,4)5;1-9(2)19-13(18)10-7-11(14)12(16-8-10)17-5-3-15-4-6-17;;/h10-12H,6-9H2,1-5H3;7-9,15H,3-6H2,1-2H3;2*1H
InChIKeyNKGCDMZJDMEMTK-UHFFFAOYSA-N
MW740.56 g/mol
LogP5.91
Rot. Bonds6

About tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride

tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride (PubChem CID 69379412) has the molecular formula C31H46Cl4N6O6 and a molecular weight of 740.56 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
PubChem CID69379412
Molecular FormulaC31H46Cl4N6O6
Molecular Weight740.56 g/mol
Exact Mass738.22
IUPAC Nametert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
SMILESCC(C)OC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.CC(C)OC(=O)c1cnc(N2CCNCC2)c(Cl)c1.Cl.Cl
InChIInChI=1S/C18H26ClN3O4.C13H18ClN3O2.2ClH/c1-12(2)25-16(23)13-10-14(19)15(20-11-13)21-6-8-22(9-7-21)17(24)26-18(3,4)5;1-9(2)19-13(18)10-7-11(14)12(16-8-10)17-5-3-15-4-6-17;;/h10-12H,6-9H2,1-5H3;7-9,15H,3-6H2,1-2H3;2*1H
InChIKeyNKGCDMZJDMEMTK-UHFFFAOYSA-N
XLogP5.91
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
The IUPAC name of tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride (CID 69379412) is tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride is CC(C)OC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.CC(C)OC(=O)c1cnc(N2CCNCC2)c(Cl)c1.Cl.Cl.
What is the InChIKey of tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
The InChIKey is NKGCDMZJDMEMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4.C13H18ClN3O2.2ClH/c1-12(2)25-16(23)13-10-14(19)15(20-11-13)21-6-8-22(9-7-21)17(24)26-18(3,4)5;1-9(2)19-13(18)10-7-11(14)12(16-8-10)17-5-3-15-4-6-17;;/h10-12H,6-9H2,1-5H3;7-9,15H,3-6H2,1-2H3;2*1H.
What are the key properties of tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride?
tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride has a molecular weight of 740.56 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-5-propan-2-yloxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;propan-2-yl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 69379412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).