2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride

C29H25ClN6O4 — CID 45260740

About 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride (PubChem CID 45260740) has the molecular formula C29H25ClN6O4 and a molecular weight of 557.01 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride
• PubChem CID: 45260740
• Molecular Formula: C29H25ClN6O4
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.16
• IUPAC Name: 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cncnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2.Cl
• InChI: InChI=1S/C29H24N6O4.ClH/c1-38-24-10-18-9-20(15-36)33-27(23(18)12-25(24)39-2)17-7-8-32-26(11-17)35-29(37)22-6-4-3-5-21(22)28(34-35)19-13-30-16-31-14-19;/h3-8,10-14,16,20,36H,9,15H2,1-2H3;1H/t20-;/m0./s1
• InChIKey: XKYRIDXBULFSOI-BDQAORGHSA-N
• XLogP: 3.43
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride?

The IUPAC name of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride (CID 45260740) is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride.

What is the SMILES notation for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride?

The canonical SMILES for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride is COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cncnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2.Cl.

What is the InChIKey of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride?

The InChIKey is XKYRIDXBULFSOI-BDQAORGHSA-N. The full InChI is InChI=1S/C29H24N6O4.ClH/c1-38-24-10-18-9-20(15-36)33-27(23(18)12-25(24)39-2)17-7-8-32-26(11-17)35-29(37)22-6-4-3-5-21(22)28(34-35)19-13-30-16-31-14-19;/h3-8,10-14,16,20,36H,9,15H2,1-2H3;1H/t20-;/m0./s1.

What are the key properties of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride?

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride has a molecular weight of 557.01 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 45260740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).