methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C47H68N4O6Si — CID 154613215

About methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 154613215) has the molecular formula C47H68N4O6Si and a molecular weight of 813.17 g/mol. Its IUPAC name is methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• PubChem CID: 154613215
• Molecular Formula: C47H68N4O6Si
• Molecular Weight: 813.17 g/mol
• Exact Mass: 812.49
• IUPAC Name: methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• SMILES: COC(=O)c1cccc2c1CN(c1ccc(-c3cnn(CCC45CC6(C)CC(C)(C4)CC(OCCO[Si](C)(C)C(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
• InChI: InChI=1S/C47H68N4O6Si/c1-32-36(34-16-17-38(49-39(34)41(53)57-42(2,3)4)50-20-18-33-14-13-15-35(37(33)25-50)40(52)54-10)24-48-51(32)21-19-46-27-44(8)26-45(9,28-46)30-47(29-44,31-46)55-22-23-56-58(11,12)43(5,6)7/h13-17,24H,18-23,25-31H2,1-12H3
• InChIKey: SFUBOIYGRBDISK-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 105.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.17
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The IUPAC name of methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 154613215) is methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

What is the SMILES notation for methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The canonical SMILES for methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1cccc2c1CN(c1ccc(-c3cnn(CCC45CC6(C)CC(C)(C4)CC(OCCO[Si](C)(C)C(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.

What is the InChIKey of methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The InChIKey is SFUBOIYGRBDISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N4O6Si/c1-32-36(34-16-17-38(49-39(34)41(53)57-42(2,3)4)50-20-18-33-14-13-15-35(37(33)25-50)40(52)54-10)24-48-51(32)21-19-46-27-44(8)26-45(9,28-46)30-47(29-44,31-46)55-22-23-56-58(11,12)43(5,6)7/h13-17,24H,18-23,25-31H2,1-12H3.

What are the key properties of methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 813.17 g/mol, XLogP of 10.11, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 154613215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).