sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C45H47N6NaO6 — CID 157401359

About sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 157401359) has the molecular formula C45H47N6NaO6 and a molecular weight of 790.90 g/mol. Its IUPAC name is sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 157401359
• Molecular Formula: C45H47N6NaO6
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.35
• IUPAC Name: sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CC1(C)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C29H29N3O3.C16H19N3O3.Na/c1-29(2)17-24-23(16-22-15-19(18-30)13-14-31-22)27(33)32(24)26(29)28(34)35-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-16(2)7-12-11(14(20)19(12)13(16)15(21)22)6-10-5-9(8-17)3-4-18-10;/h3-16,24-26H,17-18,30H2,1-2H3;3-6,12-13H,7-8,17H2,1-2H3,(H,21,22);/q;;+1/p-1/b23-16+;11-6+;/t24?,26-;12?,13-;/m00./s1
• InChIKey: BNEXSOXBOBRKOO-BFADNDOGSA-M
• XLogP: 0.95
• TPSA: 184.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 157401359) is sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CC1(C)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is BNEXSOXBOBRKOO-BFADNDOGSA-M. The full InChI is InChI=1S/C29H29N3O3.C16H19N3O3.Na/c1-29(2)17-24-23(16-22-15-19(18-30)13-14-31-22)27(33)32(24)26(29)28(34)35-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-16(2)7-12-11(14(20)19(12)13(16)15(21)22)6-10-5-9(8-17)3-4-18-10;/h3-16,24-26H,17-18,30H2,1-2H3;3-6,12-13H,7-8,17H2,1-2H3,(H,21,22);/q;;+1/p-1/b23-16+;11-6+;/t24?,26-;12?,13-;/m00./s1.

What are the key properties of sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 790.90 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 157401359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).