4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one

C23H22N4O2 — CID 11211360

IUPAC4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(OCc2cccc(CNCCc3ccccc3)n2)c2ccccc12
InChIInChI=1S/C23H22N4O2/c28-22-20-11-4-5-12-21(20)23(27-26-22)29-16-19-10-6-9-18(25-19)15-24-14-13-17-7-2-1-3-8-17/h1-12,24H,13-16H2,(H,26,28)
InChIKeyIBYKDLHILRXWEA-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.23
Rot. Bonds8

About 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one

4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one (PubChem CID 11211360) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one
PubChem CID11211360
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(OCc2cccc(CNCCc3ccccc3)n2)c2ccccc12
InChIInChI=1S/C23H22N4O2/c28-22-20-11-4-5-12-21(20)23(27-26-22)29-16-19-10-6-9-18(25-19)15-24-14-13-17-7-2-1-3-8-17/h1-12,24H,13-16H2,(H,26,28)
InChIKeyIBYKDLHILRXWEA-UHFFFAOYSA-N
XLogP3.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one?
The IUPAC name of 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one (CID 11211360) is 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one is O=c1[nH]nc(OCc2cccc(CNCCc3ccccc3)n2)c2ccccc12.
What is the InChIKey of 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one?
The InChIKey is IBYKDLHILRXWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-22-20-11-4-5-12-21(20)23(27-26-22)29-16-19-10-6-9-18(25-19)15-24-14-13-17-7-2-1-3-8-17/h1-12,24H,13-16H2,(H,26,28).
What are the key properties of 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one?
4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one has a molecular weight of 386.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2H-phthalazin-1-one is sourced from PubChem (CID 11211360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).