[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C23H25NO8 — CID 55402740

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 55402740) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

• Compound Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• PubChem CID: 55402740
• Molecular Formula: C23H25NO8
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.16
• IUPAC Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• SMILES: COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc(OC)c3c(c1)OCCO3)CC2
• InChI: InChI=1S/C23H25NO8/c1-27-17-8-14-4-5-24(12-16(14)11-18(17)28-2)21(25)13-32-23(26)15-9-19(29-3)22-20(10-15)30-6-7-31-22/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: XMDZAUVJBJOXOY-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 55402740) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc(OC)c3c(c1)OCCO3)CC2.

What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The InChIKey is XMDZAUVJBJOXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-27-17-8-14-4-5-24(12-16(14)11-18(17)28-2)21(25)13-32-23(26)15-9-19(29-3)22-20(10-15)30-6-7-31-22/h8-11H,4-7,12-13H2,1-3H3.

What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 55402740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).