1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol

C21H20Cl2N2O2 — CID 91534108

About 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol

1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol (PubChem CID 91534108) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol.

Molecular Properties

• Compound Name: 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol
• PubChem CID: 91534108
• Molecular Formula: C21H20Cl2N2O2
• Molecular Weight: 403.31 g/mol
• Exact Mass: 402.09
• IUPAC Name: 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol
• SMILES: Cc1cc(O)n(-c2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1O
• InChI: InChI=1S/C21H20Cl2N2O2/c1-12-7-20(26)25(21(12)27)19-6-4-3-5-14(19)16-10-24(2)11-17-15(16)8-13(22)9-18(17)23/h3-9,16,26-27H,10-11H2,1-2H3
• InChIKey: WICBWTLSXJXBMM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 48.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.31
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol?

The IUPAC name of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol (CID 91534108) is 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol.

What is the SMILES notation for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol?

The canonical SMILES for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol is Cc1cc(O)n(-c2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1O.

What is the InChIKey of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol?

The InChIKey is WICBWTLSXJXBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-12-7-20(26)25(21(12)27)19-6-4-3-5-14(19)16-10-24(2)11-17-15(16)8-13(22)9-18(17)23/h3-9,16,26-27H,10-11H2,1-2H3.

What are the key properties of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol?

1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol has a molecular weight of 403.31 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 91534108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).