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-carboxylic acid

C49H70N6O8 — CID 121376440

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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 121376440) has the molecular formula C49H70N6O8 and a molecular weight of 871.13 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• PubChem CID: 121376440
• Molecular Formula: C49H70N6O8
• Molecular Weight: 871.13 g/mol
• Exact Mass: 870.53
• 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• SMILES: COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(N(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/C49H70N6O8/c1-32-37(23-50-55(32)31-48-26-46(8)25-47(9,27-48)29-49(28-46,30-48)61-20-19-60-12)35-13-14-39(51-40(35)42(58)62-44(2,3)4)54-16-15-33-21-34(22-36(41(56)57)38(33)24-54)52(10)17-18-53(11)43(59)63-45(5,6)7/h13-14,21-23H,15-20,24-31H2,1-12H3,(H,56,57)
• InChIKey: WCLDSDWPNJBHCI-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.13
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 121376440) 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is COCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cc(N(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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The InChIKey is WCLDSDWPNJBHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N6O8/c1-32-37(23-50-55(32)31-48-26-46(8)25-47(9,27-48)29-49(28-46,30-48)61-20-19-60-12)35-13-14-39(51-40(35)42(58)62-44(2,3)4)54-16-15-33-21-34(22-36(41(56)57)38(33)24-54)52(10)17-18-53(11)43(59)63-45(5,6)7/h13-14,21-23H,15-20,24-31H2,1-12H3,(H,56,57).

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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 871.13 g/mol, XLogP of 8.56, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 121376440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).