7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C27H27NO4 — CID 121395916

About 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 121395916) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 121395916
• Molecular Formula: C27H27NO4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.19
• IUPAC Name: 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cc2c(cc1C)OCO2
• InChI: InChI=1S/C27H27NO4/c1-18-12-25-27(32-17-31-25)13-20(18)8-9-23-22-15-24(29-2)26(14-21(22)10-11-28-23)30-16-19-6-4-3-5-7-19/h3-9,12-15,23,28H,10-11,16-17H2,1-2H3/b9-8+
• InChIKey: JLASQDMGAJKPRD-CMDGGOBGSA-N
• XLogP: 5.21
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 121395916) is 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cc2c(cc1C)OCO2.

What is the InChIKey of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is JLASQDMGAJKPRD-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18-12-25-27(32-17-31-25)13-20(18)8-9-23-22-15-24(29-2)26(14-21(22)10-11-28-23)30-16-19-6-4-3-5-7-19/h3-9,12-15,23,28H,10-11,16-17H2,1-2H3/b9-8+.

What are the key properties of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 429.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 121395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).