1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid

C33H36N4O5 — CID 73442460

About 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid

1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid (PubChem CID 73442460) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid
• PubChem CID: 73442460
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(-n3ncc(C(=O)O)c3OC(C)C)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)C2
• InChI: InChI=1S/C33H36N4O5/c1-20(2)42-32-28(33(38)39)15-34-37(32)30-10-6-9-29(35-30)27-8-5-7-21(3)31(27)41-17-24-12-11-23-16-36(25-18-40-19-25)14-13-26(23)22(24)4/h5-12,15,20,25H,13-14,16-19H2,1-4H3,(H,38,39)
• InChIKey: JLRFPBXOSUJQBX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid (CID 73442460) is 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid is Cc1cccc(-c2cccc(-n3ncc(C(=O)O)c3OC(C)C)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)C2.

What is the InChIKey of 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

The InChIKey is JLRFPBXOSUJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-20(2)42-32-28(33(38)39)15-34-37(32)30-10-6-9-29(35-30)27-8-5-7-21(3)31(27)41-17-24-12-11-23-16-36(25-18-40-19-25)14-13-26(23)22(24)4/h5-12,15,20,25H,13-14,16-19H2,1-4H3,(H,38,39).

What are the key properties of 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid has a molecular weight of 568.67 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid is sourced from PubChem (CID 73442460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).