1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C17H32N6O7S — CID 145325949

IUPAC1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCNCC1.O=C(NOC[C@H]1CCCN1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H20N4O7S.C5H12N2/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21;1-7-4-2-6-3-5-7/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21);6H,2-5H2,1H3/t8-,9?,10+;/m1./s1
InChIKeyDOMICCIOVWHAIS-NKUWADJFSA-N
MW464.55 g/mol
LogP-1.69
Rot. Bonds6

About 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 145325949) has the molecular formula C17H32N6O7S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID145325949
Molecular FormulaC17H32N6O7S
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCNCC1.O=C(NOC[C@H]1CCCN1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H20N4O7S.C5H12N2/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21;1-7-4-2-6-3-5-7/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21);6H,2-5H2,1H3/t8-,9?,10+;/m1./s1
InChIKeyDOMICCIOVWHAIS-NKUWADJFSA-N
XLogP-1.69
TPSA152.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 145325949) is 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN1CCNCC1.O=C(NOC[C@H]1CCCN1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is DOMICCIOVWHAIS-NKUWADJFSA-N. The full InChI is InChI=1S/C12H20N4O7S.C5H12N2/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21;1-7-4-2-6-3-5-7/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21);6H,2-5H2,1H3/t8-,9?,10+;/m1./s1.
What are the key properties of 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 464.55 g/mol, XLogP of -1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazine;[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 145325949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).