6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one

C26H36N4O2Si — CID 153301461

IUPAC6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one
SMILESC[Si](C)(C)CCOCn1ncc2cc(NCc3ccc(C4CCCCC4)cn3)ccc2c1=O
InChIInChI=1S/C26H36N4O2Si/c1-33(2,3)14-13-32-19-30-26(31)25-12-11-23(15-22(25)17-29-30)28-18-24-10-9-21(16-27-24)20-7-5-4-6-8-20/h9-12,15-17,20,28H,4-8,13-14,18-19H2,1-3H3
InChIKeyGXLCFNDZGHPRKA-UHFFFAOYSA-N
MW464.69 g/mol
LogP5.76
Rot. Bonds9

About 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one

6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one (PubChem CID 153301461) has the molecular formula C26H36N4O2Si and a molecular weight of 464.69 g/mol. Its IUPAC name is 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one.

Molecular Properties

Compound Name6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one
PubChem CID153301461
Molecular FormulaC26H36N4O2Si
Molecular Weight464.69 g/mol
Exact Mass464.26
IUPAC Name6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one
SMILESC[Si](C)(C)CCOCn1ncc2cc(NCc3ccc(C4CCCCC4)cn3)ccc2c1=O
InChIInChI=1S/C26H36N4O2Si/c1-33(2,3)14-13-32-19-30-26(31)25-12-11-23(15-22(25)17-29-30)28-18-24-10-9-21(16-27-24)20-7-5-4-6-8-20/h9-12,15-17,20,28H,4-8,13-14,18-19H2,1-3H3
InChIKeyGXLCFNDZGHPRKA-UHFFFAOYSA-N
XLogP5.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one?
The IUPAC name of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one (CID 153301461) is 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one.
What is the SMILES notation for 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one?
The canonical SMILES for 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one is C[Si](C)(C)CCOCn1ncc2cc(NCc3ccc(C4CCCCC4)cn3)ccc2c1=O.
What is the InChIKey of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one?
The InChIKey is GXLCFNDZGHPRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2Si/c1-33(2,3)14-13-32-19-30-26(31)25-12-11-23(15-22(25)17-29-30)28-18-24-10-9-21(16-27-24)20-7-5-4-6-8-20/h9-12,15-17,20,28H,4-8,13-14,18-19H2,1-3H3.
What are the key properties of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one?
6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one has a molecular weight of 464.69 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one is sourced from PubChem (CID 153301461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).