(3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione

C37H34N2O7 — CID 10722525

About (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione

(3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione (PubChem CID 10722525) has the molecular formula C37H34N2O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione
• PubChem CID: 10722525
• Molecular Formula: C37H34N2O7
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.24
• IUPAC Name: (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione
• SMILES: COc1ccc(CC2C(=O)N(Cc3ccccc3)/C(=C\c3cc4c(cc3OCc3ccccc3)OCO4)C(=O)N2C(C)=O)cc1C
• InChI: InChI=1S/C37H34N2O7/c1-24-16-28(14-15-32(24)43-3)17-31-36(41)38(21-26-10-6-4-7-11-26)30(37(42)39(31)25(2)40)18-29-19-34-35(46-23-45-34)20-33(29)44-22-27-12-8-5-9-13-27/h4-16,18-20,31H,17,21-23H2,1-3H3/b30-18-
• InChIKey: NFXCNSLOPPQLPK-YKQZZPSBSA-N
• XLogP: 5.68
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione?

The IUPAC name of (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione (CID 10722525) is (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione.

What is the SMILES notation for (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione?

The canonical SMILES for (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione is COc1ccc(CC2C(=O)N(Cc3ccccc3)/C(=C\c3cc4c(cc3OCc3ccccc3)OCO4)C(=O)N2C(C)=O)cc1C.

What is the InChIKey of (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione?

The InChIKey is NFXCNSLOPPQLPK-YKQZZPSBSA-N. The full InChI is InChI=1S/C37H34N2O7/c1-24-16-28(14-15-32(24)43-3)17-31-36(41)38(21-26-10-6-4-7-11-26)30(37(42)39(31)25(2)40)18-29-19-34-35(46-23-45-34)20-33(29)44-22-27-12-8-5-9-13-27/h4-16,18-20,31H,17,21-23H2,1-3H3/b30-18-.

What are the key properties of (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione?

(3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione has a molecular weight of 618.69 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 10722525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).