(1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

C31H44N4O4 — CID 110073885

About (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

(1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 110073885) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

Molecular Properties

• Compound Name: (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 110073885
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: O=C1N[C@H]2CCN(CC(=O)N3CCCCC3)C[C@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C31H44N4O4/c36-28(35-16-7-2-8-17-35)23-34-18-12-26-25(22-34)11-5-6-13-31(14-19-39-20-15-31)30(38)33-27(29(37)32-26)21-24-9-3-1-4-10-24/h1,3-6,9-10,25-27H,2,7-8,11-23H2,(H,32,37)(H,33,38)/b6-5+/t25-,26+,27-/m1/s1
• InChIKey: GDWRQWZLMFACHV-RJYDUPRLSA-N
• XLogP: 2.68
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The IUPAC name of (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 110073885) is (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

What is the SMILES notation for (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The canonical SMILES for (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is O=C1N[C@H]2CCN(CC(=O)N3CCCCC3)C[C@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1.

What is the InChIKey of (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The InChIKey is GDWRQWZLMFACHV-RJYDUPRLSA-N. The full InChI is InChI=1S/C31H44N4O4/c36-28(35-16-7-2-8-17-35)23-34-18-12-26-25(22-34)11-5-6-13-31(14-19-39-20-15-31)30(38)33-27(29(37)32-26)21-24-9-3-1-4-10-24/h1,3-6,9-10,25-27H,2,7-8,11-23H2,(H,32,37)(H,33,38)/b6-5+/t25-,26+,27-/m1/s1.

What are the key properties of (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

(1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 536.72 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,9E,12R)-4-benzyl-14-(2-oxo-2-piperidin-1-ylethyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 110073885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).