1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

C59H73N5O4 — CID 161051356

About 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 161051356) has the molecular formula C59H73N5O4 and a molecular weight of 916.26 g/mol. Its IUPAC name is 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

• Compound Name: 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
• PubChem CID: 161051356
• Molecular Formula: C59H73N5O4
• Molecular Weight: 916.26 g/mol
• Exact Mass: 915.57
• IUPAC Name: 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES: CCCN(CC)CCOc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(C)nc2)cc1.Cc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H36N2O2.C29H37N3O2/c1-23-5-9-26(10-6-23)32-18-15-25-22-27(33)11-14-29(25)30(32)21-24-7-12-28(13-8-24)34-20-19-31-16-3-2-4-17-31;1-4-15-31(5-2)17-18-34-27-11-7-23(8-12-27)19-29-28-13-10-26(33)20-24(28)14-16-32(29)25-9-6-22(3)30-21-25/h5-14,22,30,33H,2-4,15-21H2,1H3;6-13,20-21,29,33H,4-5,14-19H2,1-3H3
• InChIKey: UCEIPTFEZYTZLS-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 84.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.26
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?

The IUPAC name of 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 161051356) is 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

What is the SMILES notation for 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?

The canonical SMILES for 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is CCCN(CC)CCOc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(C)nc2)cc1.Cc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(OCCN3CCCCC3)cc2)cc1.

What is the InChIKey of 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?

The InChIKey is UCEIPTFEZYTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2.C29H37N3O2/c1-23-5-9-26(10-6-23)32-18-15-25-22-27(33)11-14-29(25)30(32)21-24-7-12-28(13-8-24)34-20-19-31-16-3-2-4-17-31;1-4-15-31(5-2)17-18-34-27-11-7-23(8-12-27)19-29-28-13-10-26(33)20-24(28)14-16-32(29)25-9-6-22(3)30-21-25/h5-14,22,30,33H,2-4,15-21H2,1H3;6-13,20-21,29,33H,4-5,14-19H2,1-3H3.

What are the key properties of 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?

1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 916.26 g/mol, XLogP of 11.46, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 161051356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).