1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid

C33H38N4O6 — CID 153391458

About 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid

1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 153391458) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
• PubChem CID: 153391458
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
• SMILES: COc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2ccc3c(c2C)CCN(C[C@H]2COCCO2)C3)n1
• InChI: InChI=1S/C33H38N4O6/c1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(16-34-37)33(38)39)31(21)43-19-24-11-10-23-17-36(13-12-26(23)22(24)2)18-25-20-41-14-15-42-25/h5,7-11,16,25H,4,6,12-15,17-20H2,1-3H3,(H,38,39)/t25-/m0/s1
• InChIKey: YPBNFOCLXJUKRU-VWLOTQADSA-N
• XLogP: 4.72
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (CID 153391458) is 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1-c1cccc(C2=CCCC(C)=C2OCc2ccc3c(c2C)CCN(C[C@H]2COCCO2)C3)n1.

What is the InChIKey of 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

The InChIKey is YPBNFOCLXJUKRU-VWLOTQADSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-21-6-4-7-27(29-8-5-9-30(35-29)37-32(40-3)28(16-34-37)33(38)39)31(21)43-19-24-11-10-23-17-36(13-12-26(23)22(24)2)18-25-20-41-14-15-42-25/h5,7-11,16,25H,4,6,12-15,17-20H2,1-3H3,(H,38,39)/t25-/m0/s1.

What are the key properties of 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?

1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 586.69 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 153391458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).