methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

C37H38N2O5 — CID 71538521

About methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 71538521) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
• PubChem CID: 71538521
• Molecular Formula: C37H38N2O5
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.28
• IUPAC Name: methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
• SMILES: COC(=O)c1nc(C#CCCCCN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H38N2O5/c1-41-33-24-29-21-23-39(36(28-16-10-7-11-17-28)31(29)25-34(33)42-2)22-13-5-4-12-18-30-19-20-32(35(38-30)37(40)43-3)44-26-27-14-8-6-9-15-27/h6-11,14-17,19-20,24-25,36H,4-5,13,21-23,26H2,1-3H3
• InChIKey: RDVMUAAGOBDNHM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

The IUPAC name of methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (CID 71538521) is methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

The canonical SMILES for methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCCCCN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

The InChIKey is RDVMUAAGOBDNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5/c1-41-33-24-29-21-23-39(36(28-16-10-7-11-17-28)31(29)25-34(33)42-2)22-13-5-4-12-18-30-19-20-32(35(38-30)37(40)43-3)44-26-27-14-8-6-9-15-27/h6-11,14-17,19-20,24-25,36H,4-5,13,21-23,26H2,1-3H3.

What are the key properties of methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?

methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 71538521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).