12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione

C31H38N2O5 — CID 4622986

About 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione

12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 4622986) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

Molecular Properties

• Compound Name: 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• PubChem CID: 4622986
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• SMILES: O=C1NC(c2ccccc2)COC(=O)C(Cc2ccccc2)CCC=CCC1CC(=O)N1CCCC1CO
• InChI: InChI=1S/C31H38N2O5/c34-21-27-17-10-18-33(27)29(35)20-25-15-8-3-9-16-26(19-23-11-4-1-5-12-23)31(37)38-22-28(32-30(25)36)24-13-6-2-7-14-24/h1-8,11-14,25-28,34H,9-10,15-22H2,(H,32,36)
• InChIKey: PVQVVMPZMOBKFE-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.98
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 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The IUPAC name of 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 4622986) is 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

What is the SMILES notation for 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The canonical SMILES for 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione is O=C1NC(c2ccccc2)COC(=O)C(Cc2ccccc2)CCC=CCC1CC(=O)N1CCCC1CO.

What is the InChIKey of 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The InChIKey is PVQVVMPZMOBKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c34-21-27-17-10-18-33(27)29(35)20-25-15-8-3-9-16-26(19-23-11-4-1-5-12-23)31(37)38-22-28(32-30(25)36)24-13-6-2-7-14-24/h1-8,11-14,25-28,34H,9-10,15-22H2,(H,32,36).

What are the key properties of 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 518.65 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 4622986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).