2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese

C21H28BrMnN4O2- — CID 162364106

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese
SMILES[CH2-]C1(NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CCCN(CC)C1.[Mn]
InChIInChI=1S/C21H28BrN4O2.Mn/c1-5-25-10-6-9-21(4,13-25)23-18(27)12-26-20(28)16-8-7-15(22)11-17(16)19(24-26)14(2)3;/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,23,27);/q-1;
InChIKeyXDOVIOZCPYRCNF-UHFFFAOYSA-N
MW503.32 g/mol
LogP3.08
Rot. Bonds5

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese (PubChem CID 162364106) has the molecular formula C21H28BrMnN4O2- and a molecular weight of 503.32 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese
PubChem CID162364106
Molecular FormulaC21H28BrMnN4O2-
Molecular Weight503.32 g/mol
Exact Mass502.08
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese
SMILES[CH2-]C1(NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CCCN(CC)C1.[Mn]
InChIInChI=1S/C21H28BrN4O2.Mn/c1-5-25-10-6-9-21(4,13-25)23-18(27)12-26-20(28)16-8-7-15(22)11-17(16)19(24-26)14(2)3;/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,23,27);/q-1;
InChIKeyXDOVIOZCPYRCNF-UHFFFAOYSA-N
XLogP3.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide
CID 170370156
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
CID 170318430
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 170318405
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one
CID 170368535
N-[(1S)-1-cyclobutylethyl]-2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetamide
CID 170370128
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide
CID 170370002
N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 166874718
2-(6-cyclobutyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetic acid
CID 162363887
N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese (CID 162364106) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese is [CH2-]C1(NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CCCN(CC)C1.[Mn].
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese?
The InChIKey is XDOVIOZCPYRCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN4O2.Mn/c1-5-25-10-6-9-21(4,13-25)23-18(27)12-26-20(28)16-8-7-15(22)11-17(16)19(24-26)14(2)3;/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,23,27);/q-1;.
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese has a molecular weight of 503.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese is sourced from PubChem (CID 162364106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).