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

C29H37N5O4 — CID 155990016

About (1S,4R,9E,12R)-4-benzyl-14-(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 155990016) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (1S,4R,9E,12R)-4-benzyl-14-(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 155990016
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: (1S,4R,9E,12R)-4-benzyl-14-(2-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: O=C1N[C@H]2CCN(C(=O)Cn3cccn3)C[C@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C29H37N5O4/c35-26(21-34-15-6-14-30-34)33-16-10-24-23(20-33)9-4-5-11-29(12-17-38-18-13-29)28(37)32-25(27(36)31-24)19-22-7-2-1-3-8-22/h1-8,14-15,23-25H,9-13,16-21H2,(H,31,36)(H,32,37)/b5-4+/t23-,24+,25-/m1/s1
• InChIKey: VXNFMLMUFQXJFI-USIXGNMYSA-N
• XLogP: 2.09
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 155990016) is (1S,4R,9E,12R)-4-benzyl-14-(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is O=C1N[C@H]2CCN(C(=O)Cn3cccn3)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-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The InChIKey is VXNFMLMUFQXJFI-USIXGNMYSA-N. The full InChI is InChI=1S/C29H37N5O4/c35-26(21-34-15-6-14-30-34)33-16-10-24-23(20-33)9-4-5-11-29(12-17-38-18-13-29)28(37)32-25(27(36)31-24)19-22-7-2-1-3-8-22/h1-8,14-15,23-25H,9-13,16-21H2,(H,31,36)(H,32,37)/b5-4+/t23-,24+,25-/m1/s1.

What are the key properties of (1S,4R,9E,12R)-4-benzyl-14-(2-pyrazol-1-ylacetyl)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-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 519.65 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,9E,12R)-4-benzyl-14-(2-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 155990016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).