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

C35H40N4O4 — CID 66547530

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

4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 66547530) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid
• PubChem CID: 66547530
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
• InChI: InChI=1S/C35H40N4O4/c1-22(2)39-33(24(4)32(37-39)35(40)41)31-10-6-9-30(36-31)29-8-5-7-23(3)34(29)43-21-25-11-12-27-20-38(16-13-26(27)19-25)28-14-17-42-18-15-28/h5-12,19,22,28H,13-18,20-21H2,1-4H3,(H,40,41)
• InChIKey: ISGGYEOUESYAOR-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid (CID 66547530) is 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid is Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.

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

The InChIKey is ISGGYEOUESYAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-22(2)39-33(24(4)32(37-39)35(40)41)31-10-6-9-30(36-31)29-8-5-7-23(3)34(29)43-21-25-11-12-27-20-38(16-13-26(27)19-25)28-14-17-42-18-15-28/h5-12,19,22,28H,13-18,20-21H2,1-4H3,(H,40,41).

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

4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 580.73 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66547530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).