5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile

C42H50N4O3 — CID 142442291

About 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile

5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 142442291) has the molecular formula C42H50N4O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile
• PubChem CID: 142442291
• Molecular Formula: C42H50N4O3
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.39
• IUPAC Name: 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile
• SMILES: CCc1c(OCc2cccc(-c3cccc(OCCCN4CCCC4)c3C)c2C)cc(OCc2cncc(C#N)c2)c2c1CCN(CC)C2
• InChI: InChI=1S/C42H50N4O3/c1-5-35-38-16-20-45(6-2)27-39(38)42(48-28-33-22-32(24-43)25-44-26-33)23-41(35)49-29-34-12-9-13-36(30(34)3)37-14-10-15-40(31(37)4)47-21-11-19-46-17-7-8-18-46/h9-10,12-15,22-23,25-26H,5-8,11,16-21,27-29H2,1-4H3
• InChIKey: MOJRGJWCZYDNQX-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 70.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile (CID 142442291) is 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile is CCc1c(OCc2cccc(-c3cccc(OCCCN4CCCC4)c3C)c2C)cc(OCc2cncc(C#N)c2)c2c1CCN(CC)C2.

What is the InChIKey of 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile?

The InChIKey is MOJRGJWCZYDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O3/c1-5-35-38-16-20-45(6-2)27-39(38)42(48-28-33-22-32(24-43)25-44-26-33)23-41(35)49-29-34-12-9-13-36(30(34)3)37-14-10-15-40(31(37)4)47-21-11-19-46-17-7-8-18-46/h9-10,12-15,22-23,25-26H,5-8,11,16-21,27-29H2,1-4H3.

What are the key properties of 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile?

5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 658.89 g/mol, XLogP of 8.20, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 142442291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).