[1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol

C31H36N4O5 — CID 123178701

About [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol

[1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol (PubChem CID 123178701) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol.

Molecular Properties

• Compound Name: [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol
• PubChem CID: 123178701
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol
• SMILES: COc1c(C(O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(CC(C)(C)O)C3)n1
• InChI: InChI=1S/C31H36N4O5/c1-20-7-5-8-24(26-9-6-10-27(33-26)35-29(39-4)25(16-32-35)30(36)37)28(20)40-18-21-11-12-23-17-34(19-31(2,3)38)14-13-22(23)15-21/h5-12,15-16,30,36-38H,13-14,17-19H2,1-4H3
• InChIKey: CHZNKKXCGDMHRC-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 113.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol?

The IUPAC name of [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol (CID 123178701) is [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol.

What is the SMILES notation for [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol?

The canonical SMILES for [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol is COc1c(C(O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(CC(C)(C)O)C3)n1.

What is the InChIKey of [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol?

The InChIKey is CHZNKKXCGDMHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-20-7-5-8-24(26-9-6-10-27(33-26)35-29(39-4)25(16-32-35)30(36)37)28(20)40-18-21-11-12-23-17-34(19-31(2,3)38)14-13-22(23)15-21/h5-12,15-16,30,36-38H,13-14,17-19H2,1-4H3.

What are the key properties of [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol?

[1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol has a molecular weight of 544.65 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[2-[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazol-4-yl]methanediol is sourced from PubChem (CID 123178701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).