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

C32H38ClN3O5 — CID 155994913

About (1S,4R,9E,12R)-4-benzyl-14-[2-(4-chlorophenoxy)acetyl]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-(4-chlorophenoxy)acetyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 155994913) has the molecular formula C32H38ClN3O5 and a molecular weight of 580.13 g/mol. Its IUPAC name is (1S,4R,9E,12R)-4-benzyl-14-[2-(4-chlorophenoxy)acetyl]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-(4-chlorophenoxy)acetyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 155994913
• Molecular Formula: C32H38ClN3O5
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.25
• IUPAC Name: (1S,4R,9E,12R)-4-benzyl-14-[2-(4-chlorophenoxy)acetyl]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)COc3ccc(Cl)cc3)C[C@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C32H38ClN3O5/c33-25-9-11-26(12-10-25)41-22-29(37)36-17-13-27-24(21-36)8-4-5-14-32(15-18-40-19-16-32)31(39)35-28(30(38)34-27)20-23-6-2-1-3-7-23/h1-7,9-12,24,27-28H,8,13-22H2,(H,34,38)(H,35,39)/b5-4+/t24-,27+,28-/m1/s1
• InChIKey: KQWWMZDKZCSSAY-NMPHBDQTSA-N
• XLogP: 3.93
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	3.93
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-(4-chlorophenoxy)acetyl]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-(4-chlorophenoxy)acetyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 155994913) is (1S,4R,9E,12R)-4-benzyl-14-[2-(4-chlorophenoxy)acetyl]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-(4-chlorophenoxy)acetyl]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-(4-chlorophenoxy)acetyl]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)COc3ccc(Cl)cc3)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-(4-chlorophenoxy)acetyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The InChIKey is KQWWMZDKZCSSAY-NMPHBDQTSA-N. The full InChI is InChI=1S/C32H38ClN3O5/c33-25-9-11-26(12-10-25)41-22-29(37)36-17-13-27-24(21-36)8-4-5-14-32(15-18-40-19-16-32)31(39)35-28(30(38)34-27)20-23-6-2-1-3-7-23/h1-7,9-12,24,27-28H,8,13-22H2,(H,34,38)(H,35,39)/b5-4+/t24-,27+,28-/m1/s1.

What are the key properties of (1S,4R,9E,12R)-4-benzyl-14-[2-(4-chlorophenoxy)acetyl]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-(4-chlorophenoxy)acetyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 580.13 g/mol, XLogP of 3.93, 5 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-(4-chlorophenoxy)acetyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 155994913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).