propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate

C28H34N2O8 — CID 102169068

About propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate

propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate (PubChem CID 102169068) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
• PubChem CID: 102169068
• Molecular Formula: C28H34N2O8
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.23
• IUPAC Name: propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
• SMILES: COc1c(C)c(OC)c(OC)c2c1C[C@H]1C(=O)N(C(=O)OC(C)C)CC(=O)N1[C@H]2COCc1ccccc1
• InChI: InChI=1S/C28H34N2O8/c1-16(2)38-28(33)29-13-22(31)30-20(27(29)32)12-19-23(21(30)15-37-14-18-10-8-7-9-11-18)26(36-6)25(35-5)17(3)24(19)34-4/h7-11,16,20-21H,12-15H2,1-6H3/t20-,21-/m0/s1
• InChIKey: QILTXICYVFLPFX-SFTDATJTSA-N
• XLogP: 3.42
• TPSA: 103.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate?

The IUPAC name of propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate (CID 102169068) is propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate.

What is the SMILES notation for propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate?

The canonical SMILES for propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate is COc1c(C)c(OC)c(OC)c2c1C[C@H]1C(=O)N(C(=O)OC(C)C)CC(=O)N1[C@H]2COCc1ccccc1.

What is the InChIKey of propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate?

The InChIKey is QILTXICYVFLPFX-SFTDATJTSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-16(2)38-28(33)29-13-22(31)30-20(27(29)32)12-19-23(21(30)15-37-14-18-10-8-7-9-11-18)26(36-6)25(35-5)17(3)24(19)34-4/h7-11,16,20-21H,12-15H2,1-6H3/t20-,21-/m0/s1.

What are the key properties of propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate?

propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate is sourced from PubChem (CID 102169068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).