1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

C28H31NO4 — CID 145107025

About 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 145107025) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 145107025
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1ccc(/C=C/C2NCCc3cc(OCc4cccc(C)c4)c(OC)cc32)cc1OC
• InChI: InChI=1S/C28H31NO4/c1-19-6-5-7-21(14-19)18-33-28-16-22-12-13-29-24(23(22)17-27(28)32-4)10-8-20-9-11-25(30-2)26(15-20)31-3/h5-11,14-17,24,29H,12-13,18H2,1-4H3/b10-8+
• InChIKey: ITZZHEGFZZHKJB-CSKARUKUSA-N
• XLogP: 5.50
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (CID 145107025) is 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is COc1ccc(/C=C/C2NCCc3cc(OCc4cccc(C)c4)c(OC)cc32)cc1OC.

What is the InChIKey of 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is ITZZHEGFZZHKJB-CSKARUKUSA-N. The full InChI is InChI=1S/C28H31NO4/c1-19-6-5-7-21(14-19)18-33-28-16-22-12-13-29-24(23(22)17-27(28)32-4)10-8-20-9-11-25(30-2)26(15-20)31-3/h5-11,14-17,24,29H,12-13,18H2,1-4H3/b10-8+.

What are the key properties of 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?

1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 445.56 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 145107025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).