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

C27H26ClNO4 — CID 163660882

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

5-chloro-2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 163660882) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 5-chloro-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: 5-chloro-2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 163660882
• Molecular Formula: C27H26ClNO4
• Molecular Weight: 463.96 g/mol
• Exact Mass: 463.16
• IUPAC Name: 5-chloro-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)c(Cl)c3CCN1O)OCO2
• InChI: InChI=1S/C27H26ClNO4/c1-17-13-24-25(33-16-32-24)14-20(17)8-9-23-22-12-18(2)27(26(28)21(22)10-11-29(23)30)31-15-19-6-4-3-5-7-19/h3-9,12-14,23,30H,10-11,15-16H2,1-2H3/b9-8+
• InChIKey: IUHCMLMKSYJOIM-CMDGGOBGSA-N
• XLogP: 6.27
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.96
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-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 5-chloro-2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 163660882) is 5-chloro-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 5-chloro-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 5-chloro-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)c(Cl)c3CCN1O)OCO2.

What is the InChIKey of 5-chloro-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 IUHCMLMKSYJOIM-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-17-13-24-25(33-16-32-24)14-20(17)8-9-23-22-12-18(2)27(26(28)21(22)10-11-29(23)30)31-15-19-6-4-3-5-7-19/h3-9,12-14,23,30H,10-11,15-16H2,1-2H3/b9-8+.

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

5-chloro-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 463.96 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-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 163660882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).