N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide

C14H24N6O3 — CID 166061127

IUPACN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILES[H]/N=C(\NC(=O)CN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H24N6O3/c1-17-4-6-18(7-5-17)9-12(21)16-13(15)11-3-2-10-8-19(11)14(22)20(10)23/h10-11,23H,2-9H2,1H3,(H2,15,16,21)/t10-,11+/m1/s1
InChIKeyLCIIKVSEXAVDRA-MNOVXSKESA-N
MW324.39 g/mol
LogP-1.01
Rot. Bonds3

About N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 166061127) has the molecular formula C14H24N6O3 and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID166061127
Molecular FormulaC14H24N6O3
Molecular Weight324.39 g/mol
Exact Mass324.19
IUPAC NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILES[H]/N=C(\NC(=O)CN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H24N6O3/c1-17-4-6-18(7-5-17)9-12(21)16-13(15)11-3-2-10-8-19(11)14(22)20(10)23/h10-11,23H,2-9H2,1H3,(H2,15,16,21)/t10-,11+/m1/s1
InChIKeyLCIIKVSEXAVDRA-MNOVXSKESA-N
XLogP-1.01
TPSA103.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide 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 N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 166061127) is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide is [H]/N=C(\NC(=O)CN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is LCIIKVSEXAVDRA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24N6O3/c1-17-4-6-18(7-5-17)9-12(21)16-13(15)11-3-2-10-8-19(11)14(22)20(10)23/h10-11,23H,2-9H2,1H3,(H2,15,16,21)/t10-,11+/m1/s1.
What are the key properties of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 324.39 g/mol, XLogP of -1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 166061127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).