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

C28H22ClN5O4S — CID 45260731

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

2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride (PubChem CID 45260731) has the molecular formula C28H22ClN5O4S and a molecular weight of 560.04 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride
• PubChem CID: 45260731
• Molecular Formula: C28H22ClN5O4S
• Molecular Weight: 560.04 g/mol
• Exact Mass: 559.11
• IUPAC Name: 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride
• SMILES: COc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5nccs5)c5ccccc5c4=O)c3)c2cc1OC.Cl
• InChI: InChI=1S/C28H21N5O4S.ClH/c1-36-22-12-17-11-18(15-34)31-25(21(17)14-23(22)37-2)16-7-8-29-24(13-16)33-28(35)20-6-4-3-5-19(20)26(32-33)27-30-9-10-38-27;/h3-14,34H,15H2,1-2H3;1H
• InChIKey: YARRZCAZNYMFOV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride (CID 45260731) is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride.

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

The canonical SMILES for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride is COc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5nccs5)c5ccccc5c4=O)c3)c2cc1OC.Cl.

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

The InChIKey is YARRZCAZNYMFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4S.ClH/c1-36-22-12-17-11-18(15-34)31-25(21(17)14-23(22)37-2)16-7-8-29-24(13-16)33-28(35)20-6-4-3-5-19(20)26(32-33)27-30-9-10-38-27;/h3-14,34H,15H2,1-2H3;1H.

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

2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride has a molecular weight of 560.04 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride is sourced from PubChem (CID 45260731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).