ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide

C26H26N4O3 — CID 156651119

IUPACethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide
SMILESCC.Cc1cncc(-c2ccc3c(=O)[nH]nc(CN(C)C(=O)c4ccccc4C=O)c3c2)c1
InChIInChI=1S/C24H20N4O3.C2H6/c1-15-9-18(12-25-11-15)16-7-8-20-21(10-16)22(26-27-23(20)30)13-28(2)24(31)19-6-4-3-5-17(19)14-29;1-2/h3-12,14H,13H2,1-2H3,(H,27,30);1-2H3
InChIKeyULDOCPLHLLGBIY-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.40
Rot. Bonds5

About ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide

ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide (PubChem CID 156651119) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Nameethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide
PubChem CID156651119
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Nameethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide
SMILESCC.Cc1cncc(-c2ccc3c(=O)[nH]nc(CN(C)C(=O)c4ccccc4C=O)c3c2)c1
InChIInChI=1S/C24H20N4O3.C2H6/c1-15-9-18(12-25-11-15)16-7-8-20-21(10-16)22(26-27-23(20)30)13-28(2)24(31)19-6-4-3-5-17(19)14-29;1-2/h3-12,14H,13H2,1-2H3,(H,27,30);1-2H3
InChIKeyULDOCPLHLLGBIY-UHFFFAOYSA-N
XLogP4.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide?
The IUPAC name of ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide (CID 156651119) is ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide.
What is the SMILES notation for ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide?
The canonical SMILES for ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide is CC.Cc1cncc(-c2ccc3c(=O)[nH]nc(CN(C)C(=O)c4ccccc4C=O)c3c2)c1.
What is the InChIKey of ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide?
The InChIKey is ULDOCPLHLLGBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3.C2H6/c1-15-9-18(12-25-11-15)16-7-8-20-21(10-16)22(26-27-23(20)30)13-28(2)24(31)19-6-4-3-5-17(19)14-29;1-2/h3-12,14H,13H2,1-2H3,(H,27,30);1-2H3.
What are the key properties of ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide?
ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-formyl-N-methyl-N-[[7-(5-methyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 156651119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).