N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

C26H24N6O — CID 11453374

IUPACN-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESc1ccc(CCNCc2cccc(COc3nnc(-n4ccnc4)c4ccccc34)n2)cc1
InChIInChI=1S/C26H24N6O/c1-2-7-20(8-3-1)13-14-27-17-21-9-6-10-22(29-21)18-33-26-24-12-5-4-11-23(24)25(30-31-26)32-16-15-28-19-32/h1-12,15-16,19,27H,13-14,17-18H2
InChIKeyZWUFGPSTTLFKDI-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.12
Rot. Bonds9

About N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (PubChem CID 11453374) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
PubChem CID11453374
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC NameN-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESc1ccc(CCNCc2cccc(COc3nnc(-n4ccnc4)c4ccccc34)n2)cc1
InChIInChI=1S/C26H24N6O/c1-2-7-20(8-3-1)13-14-27-17-21-9-6-10-22(29-21)18-33-26-24-12-5-4-11-23(24)25(30-31-26)32-16-15-28-19-32/h1-12,15-16,19,27H,13-14,17-18H2
InChIKeyZWUFGPSTTLFKDI-UHFFFAOYSA-N
XLogP4.12
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (CID 11453374) is N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is c1ccc(CCNCc2cccc(COc3nnc(-n4ccnc4)c4ccccc34)n2)cc1.
What is the InChIKey of N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The InChIKey is ZWUFGPSTTLFKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-2-7-20(8-3-1)13-14-27-17-21-9-6-10-22(29-21)18-33-26-24-12-5-4-11-23(24)25(30-31-26)32-16-15-28-19-32/h1-12,15-16,19,27H,13-14,17-18H2.
What are the key properties of N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine has a molecular weight of 436.52 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(4-imidazol-1-ylphthalazin-1-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 11453374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).