2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

C31H39N3O2 — CID 10885394

About 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 10885394) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
• PubChem CID: 10885394
• Molecular Formula: C31H39N3O2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.30
• IUPAC Name: 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
• SMILES: CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
• InChI: InChI=1S/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3
• InChIKey: RPGDQMYAMWXMLX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 39.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

The IUPAC name of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 10885394) is 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

The canonical SMILES for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1.

What is the InChIKey of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

The InChIKey is RPGDQMYAMWXMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3.

What are the key properties of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?

2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 485.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 10885394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).