[(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C37H39ClN2O4 — CID 102425334

About [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

[(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 102425334) has the molecular formula C37H39ClN2O4 and a molecular weight of 611.18 g/mol. Its IUPAC name is [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• PubChem CID: 102425334
• Molecular Formula: C37H39ClN2O4
• Molecular Weight: 611.18 g/mol
• Exact Mass: 610.26
• IUPAC Name: [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• SMILES: CC1CC(=O)N(c2ccccc2C(=O)OC[C@@]23CCC[C@@H](CN(CCCc4ccccc4)C2)/C3=C\c2ccccc2Cl)C1=O
• InChI: InChI=1S/C37H39ClN2O4/c1-26-21-34(41)40(35(26)42)33-18-8-6-16-30(33)36(43)44-25-37-19-9-15-29(31(37)22-28-14-5-7-17-32(28)38)23-39(24-37)20-10-13-27-11-3-2-4-12-27/h2-8,11-12,14,16-18,22,26,29H,9-10,13,15,19-21,23-25H2,1H3/b31-22+/t26?,29-,37+/m0/s1
• InChIKey: DDWGLBGVFNBTDB-GGEWVEHISA-N
• XLogP: 7.21
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The IUPAC name of [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 102425334) is [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The canonical SMILES for [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CC1CC(=O)N(c2ccccc2C(=O)OC[C@@]23CCC[C@@H](CN(CCCc4ccccc4)C2)/C3=C\c2ccccc2Cl)C1=O.

What is the InChIKey of [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The InChIKey is DDWGLBGVFNBTDB-GGEWVEHISA-N. The full InChI is InChI=1S/C37H39ClN2O4/c1-26-21-34(41)40(35(26)42)33-18-8-6-16-30(33)36(43)44-25-37-19-9-15-29(31(37)22-28-14-5-7-17-32(28)38)23-39(24-37)20-10-13-27-11-3-2-4-12-27/h2-8,11-12,14,16-18,22,26,29H,9-10,13,15,19-21,23-25H2,1H3/b31-22+/t26?,29-,37+/m0/s1.

What are the key properties of [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

[(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 611.18 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 102425334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).