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

C31H28ClN5O4 — CID 45260753

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

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one;hydrochloride (PubChem CID 45260753) has the molecular formula C31H28ClN5O4 and a molecular weight of 570.05 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-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-ylmethyl)phthalazin-1-one;hydrochloride
• PubChem CID: 45260753
• Molecular Formula: C31H28ClN5O4
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)C(c1ccnc(-n3nc(Cc4cccnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2.Cl
• InChI: InChI=1S/C31H27N5O4.ClH/c1-39-27-14-21-13-22(18-37)34-30(25(21)16-28(27)40-2)20-9-11-33-29(15-20)36-31(38)24-8-4-3-7-23(24)26(35-36)12-19-6-5-10-32-17-19;/h3-11,14-17,22,37H,12-13,18H2,1-2H3;1H/t22-;/m0./s1
• InChIKey: WFBFZAJCCDOMCI-FTBISJDPSA-N
• XLogP: 3.96
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	3.96
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-ylmethyl)phthalazin-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-ylmethyl)phthalazin-1-one;hydrochloride (CID 45260753) is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-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-ylmethyl)phthalazin-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-ylmethyl)phthalazin-1-one;hydrochloride is COc1cc2c(cc1OC)C(c1ccnc(-n3nc(Cc4cccnc4)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-ylmethyl)phthalazin-1-one;hydrochloride?

The InChIKey is WFBFZAJCCDOMCI-FTBISJDPSA-N. The full InChI is InChI=1S/C31H27N5O4.ClH/c1-39-27-14-21-13-22(18-37)34-30(25(21)16-28(27)40-2)20-9-11-33-29(15-20)36-31(38)24-8-4-3-7-23(24)26(35-36)12-19-6-5-10-32-17-19;/h3-11,14-17,22,37H,12-13,18H2,1-2H3;1H/t22-;/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-ylmethyl)phthalazin-1-one;hydrochloride?

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one;hydrochloride has a molecular weight of 570.05 g/mol, XLogP of 3.96, 7 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-ylmethyl)phthalazin-1-one;hydrochloride is sourced from PubChem (CID 45260753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).