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

C30H26ClN5O4 — CID 18393036

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

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (PubChem CID 18393036) has the molecular formula C30H26ClN5O4 and a molecular weight of 556.02 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
• PubChem CID: 18393036
• Molecular Formula: C30H26ClN5O4
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2.Cl
• InChI: InChI=1S/C30H25N5O4.ClH/c1-38-25-13-20-12-21(17-36)33-28(24(20)15-26(25)39-2)18-9-11-32-27(14-18)35-30(37)23-8-4-3-7-22(23)29(34-35)19-6-5-10-31-16-19;/h3-11,13-16,21,36H,12,17H2,1-2H3;1H/t21-;/m0./s1
• InChIKey: SPLXWGCWCSGGPX-BOXHHOBZSA-N
• XLogP: 4.04
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-pyridin-3-ylphthalazin-1-one;hydrochloride?

The IUPAC name of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (CID 18393036) is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-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-pyridin-3-ylphthalazin-1-one;hydrochloride?

The canonical SMILES for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cccnc4)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-pyridin-3-ylphthalazin-1-one;hydrochloride?

The InChIKey is SPLXWGCWCSGGPX-BOXHHOBZSA-N. The full InChI is InChI=1S/C30H25N5O4.ClH/c1-38-25-13-20-12-21(17-36)33-28(24(20)15-26(25)39-2)18-9-11-32-27(14-18)35-30(37)23-8-4-3-7-22(23)29(34-35)19-6-5-10-31-16-19;/h3-11,13-16,21,36H,12,17H2,1-2H3;1H/t21-;/m0./s1.

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

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride has a molecular weight of 556.02 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-pyridin-3-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 18393036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).