tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid

C41H53BrN6O8 — CID 164959067

IUPACtert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1.CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc2nc(C(=O)O)ccc2c1.COC(=O)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C20H25N3O4.C11H8BrNO2.C10H20N2O2/c1-13-12-22(19(26)27-20(2,3)4)9-10-23(13)15-6-8-16-14(11-15)5-7-17(21-16)18(24)25;1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,25);2-6H,1H3;8,11H,5-7H2,1-4H3
InChIKeyBOOCEWSRGUMCOP-UHFFFAOYSA-N
MW837.81 g/mol
LogP7.38
Rot. Bonds3

About tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid

tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid (PubChem CID 164959067) has the molecular formula C41H53BrN6O8 and a molecular weight of 837.81 g/mol. Its IUPAC name is tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid
PubChem CID164959067
Molecular FormulaC41H53BrN6O8
Molecular Weight837.81 g/mol
Exact Mass836.31
IUPAC Nametert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1.CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc2nc(C(=O)O)ccc2c1.COC(=O)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C20H25N3O4.C11H8BrNO2.C10H20N2O2/c1-13-12-22(19(26)27-20(2,3)4)9-10-23(13)15-6-8-16-14(11-15)5-7-17(21-16)18(24)25;1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,25);2-6H,1H3;8,11H,5-7H2,1-4H3
InChIKeyBOOCEWSRGUMCOP-UHFFFAOYSA-N
XLogP7.38
TPSA163.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.81
LogP ≤ 57.38
H-Bond Donors ≤ 52
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 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The IUPAC name of tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid (CID 164959067) is tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid.
What is the SMILES notation for tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The canonical SMILES for tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid is CC1CN(C(=O)OC(C)(C)C)CCN1.CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc2nc(C(=O)O)ccc2c1.COC(=O)c1ccc2cc(Br)ccc2n1.
What is the InChIKey of tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The InChIKey is BOOCEWSRGUMCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C11H8BrNO2.C10H20N2O2/c1-13-12-22(19(26)27-20(2,3)4)9-10-23(13)15-6-8-16-14(11-15)5-7-17(21-16)18(24)25;1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,25);2-6H,1H3;8,11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid has a molecular weight of 837.81 g/mol, XLogP of 7.38, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylpiperazine-1-carboxylate;methyl 6-bromoquinoline-2-carboxylate;6-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 164959067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).