2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C49H65N5O8 — CID 121376444

About 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 121376444) has the molecular formula C49H65N5O8 and a molecular weight of 852.09 g/mol. Its IUPAC name is 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• PubChem CID: 121376444
• Molecular Formula: C49H65N5O8
• Molecular Weight: 852.09 g/mol
• Exact Mass: 851.48
• IUPAC Name: 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• SMILES: COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(C#CCN(C)C(=O)OC(C)(C)C)cc(C(=O)O)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2
• InChI: InChI=1S/C49H65N5O8/c1-32-37(23-50-54(32)31-48-26-46(8)25-47(9,27-48)29-49(28-46,30-48)60-20-19-59-11)35-14-15-39(51-40(35)42(57)61-44(2,3)4)53-18-16-34-21-33(22-36(41(55)56)38(34)24-53)13-12-17-52(10)43(58)62-45(5,6)7/h14-15,21-23H,16-20,24-31H2,1-11H3,(H,55,56)
• InChIKey: GKZCLFNBVNCMKR-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 145.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.09
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The IUPAC name of 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 121376444) is 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

What is the SMILES notation for 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The canonical SMILES for 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(C#CCN(C)C(=O)OC(C)(C)C)cc(C(=O)O)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2.

What is the InChIKey of 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The InChIKey is GKZCLFNBVNCMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N5O8/c1-32-37(23-50-54(32)31-48-26-46(8)25-47(9,27-48)29-49(28-46,30-48)60-20-19-59-11)35-14-15-39(51-40(35)42(57)61-44(2,3)4)53-18-16-34-21-33(22-36(41(55)56)38(34)24-53)13-12-17-52(10)43(58)62-45(5,6)7/h14-15,21-23H,16-20,24-31H2,1-11H3,(H,55,56).

What are the key properties of 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 852.09 g/mol, XLogP of 8.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 121376444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).