[(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate

C25H30N2O9 — CID 122377510

About [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate

[(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 122377510) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate
• PubChem CID: 122377510
• Molecular Formula: C25H30N2O9
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.20
• IUPAC Name: [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)OC[C@@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2C(=O)N(C)CC(=O)N12
• InChI: InChI=1S/C25H30N2O9/c1-8-12(2)25(32)34-11-18-20-16(9-17-24(31)26(6)10-19(30)27(17)18)21(35-14(4)28)13(3)22(33-7)23(20)36-15(5)29/h8,17-18H,9-11H2,1-7H3/b12-8-/t17-,18+/m0/s1
• InChIKey: BNTOUEQGDFUNDQ-RFOLTBDASA-N
• XLogP: 1.63
• TPSA: 128.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate?

The IUPAC name of [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate (CID 122377510) is [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2C(=O)N(C)CC(=O)N12.

What is the InChIKey of [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate?

The InChIKey is BNTOUEQGDFUNDQ-RFOLTBDASA-N. The full InChI is InChI=1S/C25H30N2O9/c1-8-12(2)25(32)34-11-18-20-16(9-17-24(31)26(6)10-19(30)27(17)18)21(35-14(4)28)13(3)22(33-7)23(20)36-15(5)29/h8,17-18H,9-11H2,1-7H3/b12-8-/t17-,18+/m0/s1.

What are the key properties of [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate?

[(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 502.52 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 122377510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).