2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C27H27NO4 — CID 163516788

About 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 163516788) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 163516788
• Molecular Formula: C27H27NO4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.19
• IUPAC Name: 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: Cc1cc2c(cc1/C=C/C1c3cc(C)c(OCc4ccccc4)cc3CCN1O)OCO2
• InChI: InChI=1S/C27H27NO4/c1-18-13-26-27(32-17-31-26)14-21(18)8-9-24-23-12-19(2)25(15-22(23)10-11-28(24)29)30-16-20-6-4-3-5-7-20/h3-9,12-15,24,29H,10-11,16-17H2,1-2H3/b9-8+
• InChIKey: QSHAHQSPHOBMLI-CMDGGOBGSA-N
• XLogP: 5.61
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 163516788) is 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is Cc1cc2c(cc1/C=C/C1c3cc(C)c(OCc4ccccc4)cc3CCN1O)OCO2.

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

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

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

2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 429.52 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163516788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).