6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one

C30H31N7O3 — CID 123978346

IUPAC6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one
SMILESCOC1CN(Cc2ccc(Nc3cc(-c4cccc(C5N=NCc6ccccc65)c4CO)nn(C)c3=O)nc2)C1
InChIInChI=1S/C30H31N7O3/c1-36-30(39)27(33-28-11-10-19(13-31-28)15-37-16-21(17-37)40-2)12-26(35-36)23-8-5-9-24(25(23)18-38)29-22-7-4-3-6-20(22)14-32-34-29/h3-13,21,29,38H,14-18H2,1-2H3,(H,31,33)
InChIKeyKGSIIMFMZMIJJH-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.96
Rot. Bonds8

About 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one

6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one (PubChem CID 123978346) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one
PubChem CID123978346
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one
SMILESCOC1CN(Cc2ccc(Nc3cc(-c4cccc(C5N=NCc6ccccc65)c4CO)nn(C)c3=O)nc2)C1
InChIInChI=1S/C30H31N7O3/c1-36-30(39)27(33-28-11-10-19(13-31-28)15-37-16-21(17-37)40-2)12-26(35-36)23-8-5-9-24(25(23)18-38)29-22-7-4-3-6-20(22)14-32-34-29/h3-13,21,29,38H,14-18H2,1-2H3,(H,31,33)
InChIKeyKGSIIMFMZMIJJH-UHFFFAOYSA-N
XLogP3.96
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one (CID 123978346) is 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one is COC1CN(Cc2ccc(Nc3cc(-c4cccc(C5N=NCc6ccccc65)c4CO)nn(C)c3=O)nc2)C1.
What is the InChIKey of 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one?
The InChIKey is KGSIIMFMZMIJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-36-30(39)27(33-28-11-10-19(13-31-28)15-37-16-21(17-37)40-2)12-26(35-36)23-8-5-9-24(25(23)18-38)29-22-7-4-3-6-20(22)14-32-34-29/h3-13,21,29,38H,14-18H2,1-2H3,(H,31,33).
What are the key properties of 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one?
6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one has a molecular weight of 537.62 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,4-dihydrophthalazin-1-yl)-2-(hydroxymethyl)phenyl]-4-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 123978346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).