methyl 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-carboxylate

C50H67N5O8 — CID 121376445

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 121376445) has the molecular formula C50H67N5O8 and a molecular weight of 866.11 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

• Compound Name: methyl 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-carboxylate
• PubChem CID: 121376445
• Molecular Formula: C50H67N5O8
• Molecular Weight: 866.11 g/mol
• Exact Mass: 865.50
• IUPAC Name: methyl 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-carboxylate
• SMILES: COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(C#CCN(C)C(=O)OC(C)(C)C)cc(C(=O)OC)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2
• InChI: InChI=1S/C50H67N5O8/c1-33-38(24-51-55(33)32-49-27-47(8)26-48(9,28-49)30-50(29-47,31-49)61-21-20-59-11)36-15-16-40(52-41(36)43(57)62-45(2,3)4)54-19-17-35-22-34(23-37(39(35)25-54)42(56)60-12)14-13-18-53(10)44(58)63-46(5,6)7/h15-16,22-24H,17-21,25-32H2,1-12H3
• InChIKey: HFUMWCHIMUHXLH-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 134.55 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.11
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 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-carboxylate?

The IUPAC name of methyl 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-carboxylate (CID 121376445) is methyl 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-carboxylate.

What is the SMILES notation for methyl 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-carboxylate?

The canonical SMILES for methyl 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-carboxylate is COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(C#CCN(C)C(=O)OC(C)(C)C)cc(C(=O)OC)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2.

What is the InChIKey of methyl 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-carboxylate?

The InChIKey is HFUMWCHIMUHXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67N5O8/c1-33-38(24-51-55(33)32-49-27-47(8)26-48(9,28-49)30-50(29-47,31-49)61-21-20-59-11)36-15-16-40(52-41(36)43(57)62-45(2,3)4)54-19-17-35-22-34(23-37(39(35)25-54)42(56)60-12)14-13-18-53(10)44(58)63-46(5,6)7/h15-16,22-24H,17-21,25-32H2,1-12H3.

What are the key properties of methyl 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-carboxylate?

methyl 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-carboxylate has a molecular weight of 866.11 g/mol, XLogP of 8.56, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-carboxylate is sourced from PubChem (CID 121376445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).