2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride

C29H23ClN4O4S — CID 45260745

About 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride

2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride (PubChem CID 45260745) has the molecular formula C29H23ClN4O4S and a molecular weight of 559.05 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride
• PubChem CID: 45260745
• Molecular Formula: C29H23ClN4O4S
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.11
• IUPAC Name: 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride
• SMILES: COc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5cccs5)c5ccccc5c4=O)c3)c2cc1OC.Cl
• InChI: InChI=1S/C29H22N4O4S.ClH/c1-36-23-13-18-12-19(16-34)31-27(22(18)15-24(23)37-2)17-9-10-30-26(14-17)33-29(35)21-7-4-3-6-20(21)28(32-33)25-8-5-11-38-25;/h3-15,34H,16H2,1-2H3;1H
• InChIKey: GMUAJDXUOKGJRF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride?

The IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride (CID 45260745) is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride.

What is the SMILES notation for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride?

The canonical SMILES for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride is COc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5cccs5)c5ccccc5c4=O)c3)c2cc1OC.Cl.

What is the InChIKey of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride?

The InChIKey is GMUAJDXUOKGJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4S.ClH/c1-36-23-13-18-12-19(16-34)31-27(22(18)15-24(23)37-2)17-9-10-30-26(14-17)33-29(35)21-7-4-3-6-20(21)28(32-33)25-8-5-11-38-25;/h3-15,34H,16H2,1-2H3;1H.

What are the key properties of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride?

2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride has a molecular weight of 559.05 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 45260745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).