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

C30H23N5O4 — CID 11706252

IUPAC2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
SMILESCOc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C30H23N5O4/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/h3-16,36H,17H2,1-2H3
InChIKeyPSONXFNMYSRABR-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.57
Rot. Bonds6

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

2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one (PubChem CID 11706252) has the molecular formula C30H23N5O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
PubChem CID11706252
Molecular FormulaC30H23N5O4
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC Name2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
SMILESCOc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C30H23N5O4/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/h3-16,36H,17H2,1-2H3
InChIKeyPSONXFNMYSRABR-UHFFFAOYSA-N
XLogP4.57
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one with MolForge

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Related Compounds

2-[4-(6,7-Diethoxy-2,3-bis-hydroxymethyl-naphthalen-1-yl)-pyridin-2-yl]-4-pyridin-3-yl-2H-phthalazin-1-one; hydrochloride
CID 6918356
2-[4-(2,3-Bis-hydroxymethyl-6,7-dimethoxy-naphthalen-1-yl)-pyridin-2-yl]-2H-phthalazin-1-one
CID 10648008
2-[4-[2,3-Bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 6918353
2-[4-[6,7-Diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 6918355
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 18393036
2-[4-[3-(Hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 21840825
1-[2-{4-(3-pyridyl)-1(2H)-phthalazinon-2-yl}-4-pyridyl]-2,3-bis(hydroxymethyl)-6-methoxy-7-ethoxynaphthalene hydrochloride
CID 22007442
2-[4-[3-(Hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 45259275
2-[4-[6-Ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 45263854
2-[4-[2,3-Bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-4-ylphthalazin-1-one;hydrochloride
CID 45259287
2-[4-[3-(Hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-(1,3-thiazol-2-yl)phthalazin-1-one;hydrochloride
CID 45260731
2-[4-[3-(Hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-thiophen-2-ylphthalazin-1-one;hydrochloride
CID 45260745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one (CID 11706252) is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one.
What is the SMILES notation for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The canonical SMILES for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one is COc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.
What is the InChIKey of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The InChIKey is PSONXFNMYSRABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4/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/h3-16,36H,17H2,1-2H3.
What are the key properties of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
2-[4-[3-(hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one has a molecular weight of 517.55 g/mol, XLogP of 4.57, 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-pyridin-3-ylphthalazin-1-one is sourced from PubChem (CID 11706252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).