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

C32H34N4O5 — CID 73442400

About 1-[6-[3-methyl-2-[[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-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid (PubChem CID 73442400) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[6-[3-methyl-2-[[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-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid
• PubChem CID: 73442400
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-[6-[3-methyl-2-[[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(c1)CCN(C1COC1)C2
• InChI: InChI=1S/C32H34N4O5/c1-20(2)41-31-27(32(37)38)15-33-36(31)29-9-5-8-28(34-29)26-7-4-6-21(3)30(26)40-17-22-10-11-24-16-35(25-18-39-19-25)13-12-23(24)14-22/h4-11,14-15,20,25H,12-13,16-19H2,1-3H3,(H,37,38)
• InChIKey: KPFWPNFSLFSNFM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methyl-2-[[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-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid (CID 73442400) is 1-[6-[3-methyl-2-[[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-[[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-[[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(c1)CCN(C1COC1)C2.

What is the InChIKey of 1-[6-[3-methyl-2-[[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 KPFWPNFSLFSNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-20(2)41-31-27(32(37)38)15-33-36(31)29-9-5-8-28(34-29)26-7-4-6-21(3)30(26)40-17-22-10-11-24-16-35(25-18-39-19-25)13-12-23(24)14-22/h4-11,14-15,20,25H,12-13,16-19H2,1-3H3,(H,37,38).

What are the key properties of 1-[6-[3-methyl-2-[[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-[[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 554.65 g/mol, XLogP of 5.06, 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-[[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 73442400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).