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

C59H58N4O7 — CID 162191175

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

benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 162191175) has the molecular formula C59H58N4O7 and a molecular weight of 935.13 g/mol. Its IUPAC name is benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 162191175
• Molecular Formula: C59H58N4O7
• Molecular Weight: 935.13 g/mol
• Exact Mass: 934.43
• IUPAC Name: benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CCc1ccnc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C30H30N2O3.C29H28N2O4/c1-4-20-15-16-31-23(17-20)18-24-25-19-30(2,3)27(32(25)28(24)33)29(34)35-26(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-29(2)17-24-23(16-22-15-19(18-32)13-14-30-22)27(33)31(24)26(29)28(34)35-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h5-18,25-27H,4,19H2,1-3H3;3-16,24-26,32H,17-18H2,1-2H3/b24-18+;23-16+/t25?,27-;24?,26-/m00/s1
• InChIKey: ZQHZSJZHTQCALZ-ROXPYEGUSA-N
• XLogP: 9.67
• TPSA: 139.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.13
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 162191175) is benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CCc1ccnc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)c1.

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

The InChIKey is ZQHZSJZHTQCALZ-ROXPYEGUSA-N. The full InChI is InChI=1S/C30H30N2O3.C29H28N2O4/c1-4-20-15-16-31-23(17-20)18-24-25-19-30(2,3)27(32(25)28(24)33)29(34)35-26(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-29(2)17-24-23(16-22-15-19(18-32)13-14-30-22)27(33)31(24)26(29)28(34)35-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h5-18,25-27H,4,19H2,1-3H3;3-16,24-26,32H,17-18H2,1-2H3/b24-18+;23-16+/t25?,27-;24?,26-/m00/s1.

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

benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 935.13 g/mol, XLogP of 9.67, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 162191175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).