5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid

C34H40N4O4 — CID 130242335

About 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid

5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid (PubChem CID 130242335) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid
• PubChem CID: 130242335
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid
• SMILES: CCC(CCOC)N1CCc2cc(COc3c(C)cccc3-c3cccc(-c4c(C)c(C(=O)O)nn4C)n3)ccc2C1
• InChI: InChI=1S/C34H40N4O4/c1-6-27(16-18-41-5)38-17-15-25-19-24(13-14-26(25)20-38)21-42-33-22(2)9-7-10-28(33)29-11-8-12-30(35-29)32-23(3)31(34(39)40)36-37(32)4/h7-14,19,27H,6,15-18,20-21H2,1-5H3,(H,39,40)
• InChIKey: QBHLHZXKLJZGHU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid (CID 130242335) is 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid is CCC(CCOC)N1CCc2cc(COc3c(C)cccc3-c3cccc(-c4c(C)c(C(=O)O)nn4C)n3)ccc2C1.

What is the InChIKey of 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?

The InChIKey is QBHLHZXKLJZGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-6-27(16-18-41-5)38-17-15-25-19-24(13-14-26(25)20-38)21-42-33-22(2)9-7-10-28(33)29-11-8-12-30(35-29)32-23(3)31(34(39)40)36-37(32)4/h7-14,19,27H,6,15-18,20-21H2,1-5H3,(H,39,40).

What are the key properties of 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?

5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid has a molecular weight of 568.72 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-[[2-(1-methoxypentan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 130242335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).