6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

C32H33N7O4 — CID 44553724

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 44553724) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
• PubChem CID: 44553724
• Molecular Formula: C32H33N7O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
• SMILES: CN(C)c1ccc2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ncc2c1
• InChI: InChI=1S/C32H33N7O4/c1-36(2)23-7-9-26-21(15-23)17-34-39(31(26)41)29-6-4-5-25(27(29)20-40)22-16-28(32(42)37(3)19-22)35-30-10-8-24(18-33-30)38-11-13-43-14-12-38/h4-10,15-19,40H,11-14,20H2,1-3H3,(H,33,35)
• InChIKey: FTSPPDHQBFRSBJ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 44553724) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is CN(C)c1ccc2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ncc2c1.

What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?

The InChIKey is FTSPPDHQBFRSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-36(2)23-7-9-26-21(15-23)17-34-39(31(26)41)29-6-4-5-25(27(29)20-40)22-16-28(32(42)37(3)19-22)35-30-10-8-24(18-33-30)38-11-13-43-14-12-38/h4-10,15-19,40H,11-14,20H2,1-3H3,(H,33,35).

What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 579.66 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 44553724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).