2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

C14H25N5O6S — CID 175876556

IUPAC2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H25N5O6S/c1-16-4-6-17(7-5-16)8-9-24-13(15)12-3-2-11-10-18(12)14(20)19(11)25-26(21,22)23/h11-12,15H,2-10H2,1H3,(H,21,22,23)/b15-13-/t11-,12+/m1/s1
InChIKeyCUROEYOBGFDJAS-PNZORISLSA-N
MW391.45 g/mol
LogP-0.77
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876556) has the molecular formula C14H25N5O6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876556
Molecular FormulaC14H25N5O6S
Molecular Weight391.45 g/mol
Exact Mass391.15
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H25N5O6S/c1-16-4-6-17(7-5-16)8-9-24-13(15)12-3-2-11-10-18(12)14(20)19(11)25-26(21,22)23/h11-12,15H,2-10H2,1H3,(H,21,22,23)/b15-13-/t11-,12+/m1/s1
InChIKeyCUROEYOBGFDJAS-PNZORISLSA-N
XLogP-0.77
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876556) is 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is CUROEYOBGFDJAS-PNZORISLSA-N. The full InChI is InChI=1S/C14H25N5O6S/c1-16-4-6-17(7-5-16)8-9-24-13(15)12-3-2-11-10-18(12)14(20)19(11)25-26(21,22)23/h11-12,15H,2-10H2,1H3,(H,21,22,23)/b15-13-/t11-,12+/m1/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 391.45 g/mol, XLogP of -0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).