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

C33H36N4O5 — CID 123289929

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

5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 123289929) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 123289929
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(CC2CCOC2)C3)n1
• InChI: InChI=1S/C33H36N4O5/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)42-20-25-11-10-24-18-36(14-12-26(24)22(25)2)17-23-13-15-41-19-23/h4-11,16,23H,12-15,17-20H2,1-3H3,(H,38,39)
• InChIKey: NIIRYBRIYKVVEJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 123289929) is 5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(CC2CCOC2)C3)n1.

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

The InChIKey is NIIRYBRIYKVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/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)42-20-25-11-10-24-18-36(14-12-26(24)22(25)2)17-23-13-15-41-19-23/h4-11,16,23H,12-15,17-20H2,1-3H3,(H,38,39).

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

5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 568.67 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 123289929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).