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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C50H72N6O8 — CID 121376277

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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121376277) has the molecular formula C50H72N6O8 and a molecular weight of 885.16 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• PubChem CID: 121376277
• Molecular Formula: C50H72N6O8
• Molecular Weight: 885.16 g/mol
• Exact Mass: 884.54
• 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• SMILES: COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(N(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/C50H72N6O8/c1-33-38(24-51-56(33)32-49-27-47(8)26-48(9,28-49)30-50(29-47,31-49)62-21-20-60-12)36-14-15-40(52-41(36)43(58)63-45(2,3)4)55-17-16-34-22-35(23-37(39(34)25-55)42(57)61-13)53(10)18-19-54(11)44(59)64-46(5,6)7/h14-15,22-24H,16-21,25-32H2,1-13H3
• InChIKey: PISAGIFVSCGSTE-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 137.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.16
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121376277) 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(N(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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The InChIKey is PISAGIFVSCGSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N6O8/c1-33-38(24-51-56(33)32-49-27-47(8)26-48(9,28-49)30-50(29-47,31-49)62-21-20-60-12)36-14-15-40(52-41(36)43(58)63-45(2,3)4)55-17-16-34-22-35(23-37(39(34)25-55)42(57)61-13)53(10)18-19-54(11)44(59)64-46(5,6)7/h14-15,22-24H,16-21,25-32H2,1-13H3.

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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 885.16 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 13 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121376277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).