2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate

C34H43NO5Si — CID 140721835

About 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate

2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate (PubChem CID 140721835) has the molecular formula C34H43NO5Si and a molecular weight of 573.81 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
• PubChem CID: 140721835
• Molecular Formula: C34H43NO5Si
• Molecular Weight: 573.81 g/mol
• Exact Mass: 573.29
• IUPAC Name: 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
• SMILES: COC(=O)c1ccc(OCC[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2c1CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C34H43NO5Si/c1-33(2,3)40-32(37)35-21-20-27-29(24-35)28(31(36)38-7)18-19-30(27)39-22-23-41(34(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-19H,20-24H2,1-7H3
• InChIKey: CVLATCFKSFZDGH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.81
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate (CID 140721835) is 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate is COC(=O)c1ccc(OCC[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2c1CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?

The InChIKey is CVLATCFKSFZDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO5Si/c1-33(2,3)40-32(37)35-21-20-27-29(24-35)28(31(36)38-7)18-19-30(27)39-22-23-41(34(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-19H,20-24H2,1-7H3.

What are the key properties of 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?

2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate has a molecular weight of 573.81 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate is sourced from PubChem (CID 140721835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).