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

C48H67N5O9 — CID 153491170

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

5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 153491170) has the molecular formula C48H67N5O9 and a molecular weight of 858.09 g/mol. Its IUPAC name is 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• PubChem CID: 153491170
• Molecular Formula: C48H67N5O9
• Molecular Weight: 858.09 g/mol
• Exact Mass: 857.49
• IUPAC Name: 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• SMILES: COCC(NCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)O)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H67N5O9/c1-30-34(32-13-15-38(51-39(32)42(57)62-44(5,6)7)52-18-16-31-35(21-52)33(40(54)55)12-14-37(31)59-11)20-50-53(30)29-47-24-45(8)23-46(9,25-47)27-48(26-45,28-47)60-19-17-49-36(22-58-10)41(56)61-43(2,3)4/h12-15,20,36,49H,16-19,21-29H2,1-11H3,(H,54,55)
• InChIKey: XAOJXHSAFHAHPK-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 163.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.09
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The IUPAC name of 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 153491170) is 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

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

The canonical SMILES for 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is COCC(NCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)O)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2)C(=O)OC(C)(C)C.

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

The InChIKey is XAOJXHSAFHAHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N5O9/c1-30-34(32-13-15-38(51-39(32)42(57)62-44(5,6)7)52-18-16-31-35(21-52)33(40(54)55)12-14-37(31)59-11)20-50-53(30)29-47-24-45(8)23-46(9,25-47)27-48(26-45,28-47)60-19-17-49-36(22-58-10)41(56)61-43(2,3)4/h12-15,20,36,49H,16-19,21-29H2,1-11H3,(H,54,55).

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

5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 858.09 g/mol, XLogP of 7.56, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[5-[1-[[3-[2-[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 153491170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).