(6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H20N8O6S — CID 154416326

About (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154416326) has the molecular formula C22H20N8O6S and a molecular weight of 524.52 g/mol. Its IUPAC name is (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154416326
• Molecular Formula: C22H20N8O6S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.12
• IUPAC Name: (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(N)cccc4c3)CS[C@H]12)c1noc(N)n1
• InChI: InChI=1S/C22H20N8O6S/c1-35-27-14(17-26-22(24)36-28-17)18(31)25-15-19(32)30-16(21(33)34)11(9-37-20(15)30)8-29-6-5-12-10(7-29)3-2-4-13(12)23/h2-7,15,20H,8-9,23H2,1H3,(H3-,24,25,26,28,31,33,34)/t15?,20-/m1/s1
• InChIKey: ADEQRBDLRCWAMC-YQYDADCPSA-N
• XLogP: -1.87
• TPSA: 205.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154416326) is (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(N)cccc4c3)CS[C@H]12)c1noc(N)n1.

What is the InChIKey of (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ADEQRBDLRCWAMC-YQYDADCPSA-N. The full InChI is InChI=1S/C22H20N8O6S/c1-35-27-14(17-26-22(24)36-28-17)18(31)25-15-19(32)30-16(21(33)34)11(9-37-20(15)30)8-29-6-5-12-10(7-29)3-2-4-13(12)23/h2-7,15,20H,8-9,23H2,1H3,(H3-,24,25,26,28,31,33,34)/t15?,20-/m1/s1.

What are the key properties of (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 524.52 g/mol, XLogP of -1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(5-aminoisoquinolin-2-ium-2-yl)methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154416326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).