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

C36H42N4O4 — CID 66547531

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

1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 66547531) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-5-[6-[3-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-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
• PubChem CID: 66547531
• Molecular Formula: C36H42N4O4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.32
• IUPAC Name: 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
• InChI: InChI=1S/C36H42N4O4/c1-23-8-6-9-29(30-10-7-11-31(37-30)33-24(2)32(35(41)42)38-40(33)36(3,4)5)34(23)44-22-25-12-13-27-21-39(17-14-26(27)20-25)28-15-18-43-19-16-28/h6-13,20,28H,14-19,21-22H2,1-5H3,(H,41,42)
• InChIKey: SJRDXXCVXJUPBP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-5-[6-[3-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-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 66547531) is 1-tert-butyl-4-methyl-5-[6-[3-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-tert-butyl-4-methyl-5-[6-[3-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-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.

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

The InChIKey is SJRDXXCVXJUPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-23-8-6-9-29(30-10-7-11-31(37-30)33-24(2)32(35(41)42)38-40(33)36(3,4)5)34(23)44-22-25-12-13-27-21-39(17-14-26(27)20-25)28-15-18-43-19-16-28/h6-13,20,28H,14-19,21-22H2,1-5H3,(H,41,42).

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

1-tert-butyl-4-methyl-5-[6-[3-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 594.76 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methyl-5-[6-[3-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 66547531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).