1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane

C37H45NO4 — CID 145106990

About 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane

1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane (PubChem CID 145106990) has the molecular formula C37H45NO4 and a molecular weight of 567.77 g/mol. Its IUPAC name is 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane.

Molecular Properties

• Compound Name: 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane
• PubChem CID: 145106990
• Molecular Formula: C37H45NO4
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.33
• IUPAC Name: 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane
• SMILES: CC.COc1cc(C)c(/C=C/C2c3cc(OC)c(OCc4ccccc4)cc3CCN2C)cc1OCC1=CCCC=C1
• InChI: InChI=1S/C35H39NO4.C2H6/c1-25-19-32(37-3)34(39-23-26-11-7-5-8-12-26)20-28(25)15-16-31-30-22-33(38-4)35(21-29(30)17-18-36(31)2)40-24-27-13-9-6-10-14-27;1-2/h6-7,9-16,19-22,31H,5,8,17-18,23-24H2,1-4H3;1-2H3/b16-15+
• InChIKey: NUTKUKYSWZKDAM-GEEYTBSJSA-N
• XLogP: 8.52
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane?

The IUPAC name of 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane (CID 145106990) is 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane.

What is the SMILES notation for 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane?

The canonical SMILES for 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane is CC.COc1cc(C)c(/C=C/C2c3cc(OC)c(OCc4ccccc4)cc3CCN2C)cc1OCC1=CCCC=C1.

What is the InChIKey of 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane?

The InChIKey is NUTKUKYSWZKDAM-GEEYTBSJSA-N. The full InChI is InChI=1S/C35H39NO4.C2H6/c1-25-19-32(37-3)34(39-23-26-11-7-5-8-12-26)20-28(25)15-16-31-30-22-33(38-4)35(21-29(30)17-18-36(31)2)40-24-27-13-9-6-10-14-27;1-2/h6-7,9-16,19-22,31H,5,8,17-18,23-24H2,1-4H3;1-2H3/b16-15+;.

What are the key properties of 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane?

1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane has a molecular weight of 567.77 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane is sourced from PubChem (CID 145106990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).