propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate

C36H40N2O10 — CID 10770631

About propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate

propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 10770631) has the molecular formula C36H40N2O10 and a molecular weight of 660.72 g/mol. Its IUPAC name is propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate
• PubChem CID: 10770631
• Molecular Formula: C36H40N2O10
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.27
• IUPAC Name: propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate
• SMILES: COc1cc(CC2C(=O)N(Cc3ccccc3)/C(=C\c3cc4c(c(C)c3OC)OCO4)C(=O)N2C(=O)OC(C)C)c(OC)c(C)c1OC
• InChI: InChI=1S/C36H40N2O10/c1-20(2)48-36(41)38-27(15-25-16-28(42-5)32(45-8)21(3)30(25)43-6)34(39)37(18-23-12-10-9-11-13-23)26(35(38)40)14-24-17-29-33(47-19-46-29)22(4)31(24)44-7/h9-14,16-17,20,27H,15,18-19H2,1-8H3/b26-14-
• InChIKey: LGWADTOCBJFNSC-WGARJPEWSA-N
• XLogP: 5.43
• TPSA: 122.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate (CID 10770631) is propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate is COc1cc(CC2C(=O)N(Cc3ccccc3)/C(=C\c3cc4c(c(C)c3OC)OCO4)C(=O)N2C(=O)OC(C)C)c(OC)c(C)c1OC.

What is the InChIKey of propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate?

The InChIKey is LGWADTOCBJFNSC-WGARJPEWSA-N. The full InChI is InChI=1S/C36H40N2O10/c1-20(2)48-36(41)38-27(15-25-16-28(42-5)32(45-8)21(3)30(25)43-6)34(39)37(18-23-12-10-9-11-13-23)26(35(38)40)14-24-17-29-33(47-19-46-29)22(4)31(24)44-7/h9-14,16-17,20,27H,15,18-19H2,1-8H3/b26-14-.

What are the key properties of propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate?

propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 660.72 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10770631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).