Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate

C₄₅H₆₀FN₅O₇ — CID 121396888

About Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate

Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121396888) has the molecular formula C₄₅H₆₀FN₅O₇ and a molecular weight of 802.00 g/mol. Its IUPAC name is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
• PubChem CID: 121396888
• Molecular Formula: C₄₅H₆₀FN₅O₇
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.45
• IUPAC Name: methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
• SMILES: COC(=O)c1ccc(F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCNC(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
• InChI: InChI=1S/C45H60FN5O7/c1-28-32(19-48-51(28)27-44-22-42(8)21-43(9,23-44)25-45(24-42,26-44)56-18-16-47-39(54)58-41(5,6)7)30-12-14-35(49-36(30)38(53)57-40(2,3)4)50-17-15-29-33(20-50)31(37(52)55-10)11-13-34(29)46/h11-14,19H,15-18,20-27H2,1-10H3,(H,47,54)
• InChIKey: ARPIXFDIUHVLKQ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.00
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The IUPAC name of Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121396888) is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.

What is the SMILES notation for Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The canonical SMILES for Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1ccc(F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCNC(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.

What is the InChIKey of Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The InChIKey is ARPIXFDIUHVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60FN5O7/c1-28-32(19-48-51(28)27-44-22-42(8)21-43(9,23-44)25-45(24-42,26-44)56-18-16-47-39(54)58-41(5,6)7)30-12-14-35(49-36(30)38(53)57-40(2,3)4)50-17-15-29-33(20-50)31(37(52)55-10)11-13-34(29)46/h11-14,19H,15-18,20-27H2,1-10H3,(H,47,54).

What are the key properties of Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?

Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 802.00 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121396888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121396888 — identifiers, structure, computed properties (public domain)

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