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

C28H29NO4 — CID 162430794

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

7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 162430794) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 162430794
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: 7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1cc2c(c(C)c1OCc1ccccc1)CCNC2/C=C/c1cc2c(cc1C)OCO2
• InChI: InChI=1S/C28H29NO4/c1-18-13-25-26(33-17-32-25)14-21(18)9-10-24-23-15-27(30-3)28(19(2)22(23)11-12-29-24)31-16-20-7-5-4-6-8-20/h4-10,13-15,24,29H,11-12,16-17H2,1-3H3/b10-9+
• InChIKey: ATQYCAIWKPMXTQ-MDZDMXLPSA-N
• XLogP: 5.52
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 162430794) is 7-methoxy-5-methyl-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-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(c(C)c1OCc1ccccc1)CCNC2/C=C/c1cc2c(cc1C)OCO2.

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

The InChIKey is ATQYCAIWKPMXTQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H29NO4/c1-18-13-25-26(33-17-32-25)14-21(18)9-10-24-23-15-27(30-3)28(19(2)22(23)11-12-29-24)31-16-20-7-5-4-6-8-20/h4-10,13-15,24,29H,11-12,16-17H2,1-3H3/b10-9+.

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

7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 443.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 162430794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).