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

C33H36N4O4 — CID 66547354

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

1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 66547354) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
• PubChem CID: 66547354
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1
• InChI: InChI=1S/C33H36N4O4/c1-21-7-10-30(27(17-21)28-5-4-6-29(34-28)32-22(2)31(33(38)39)35-36(32)3)41-20-23-8-9-25-19-37(14-11-24(25)18-23)26-12-15-40-16-13-26/h4-10,17-18,26H,11-16,19-20H2,1-3H3,(H,38,39)
• InChIKey: BOJGXWNGNHCISQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 66547354) is 1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.

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

The canonical SMILES for 1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1.

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

The InChIKey is BOJGXWNGNHCISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-21-7-10-30(27(17-21)28-5-4-6-29(34-28)32-22(2)31(33(38)39)35-36(32)3)41-20-23-8-9-25-19-37(14-11-24(25)18-23)26-12-15-40-16-13-26/h4-10,17-18,26H,11-16,19-20H2,1-3H3,(H,38,39).

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

1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 552.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-5-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66547354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).