(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one

C25H29NO5 — CID 7096765

About (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one

(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one (PubChem CID 7096765) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one
• PubChem CID: 7096765
• Molecular Formula: C25H29NO5
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.20
• IUPAC Name: (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one
• SMILES: CCOc1cc2c(cc1/C=C/C(=O)N1CCc3cc(OC)c(OC)cc3C1)O[C@H](C)C2
• InChI: InChI=1S/C25H29NO5/c1-5-30-21-13-19-10-16(2)31-22(19)12-18(21)6-7-25(27)26-9-8-17-11-23(28-3)24(29-4)14-20(17)15-26/h6-7,11-14,16H,5,8-10,15H2,1-4H3/b7-6+/t16-/m1/s1
• InChIKey: DLXHMVWEUIHYAB-FYCOFBDGSA-N
• XLogP: 4.02
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one (CID 7096765) is (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one is CCOc1cc2c(cc1/C=C/C(=O)N1CCc3cc(OC)c(OC)cc3C1)O[C@H](C)C2.

What is the InChIKey of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one?

The InChIKey is DLXHMVWEUIHYAB-FYCOFBDGSA-N. The full InChI is InChI=1S/C25H29NO5/c1-5-30-21-13-19-10-16(2)31-22(19)12-18(21)6-7-25(27)26-9-8-17-11-23(28-3)24(29-4)14-20(17)15-26/h6-7,11-14,16H,5,8-10,15H2,1-4H3/b7-6+/t16-/m1/s1.

What are the key properties of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one?

(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one has a molecular weight of 423.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one is sourced from PubChem (CID 7096765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).