1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C17H23N3OSi — CID 67436711

IUPAC1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#C[Si](C)(C)C)cn2)C2CCCC21
InChIInChI=1S/C17H23N3OSi/c1-19-14-6-5-7-15(14)20(17(19)21)16-9-8-13(12-18-16)10-11-22(2,3)4/h8-9,12,14-15H,5-7H2,1-4H3
InChIKeyXFNRBUXEONANMX-UHFFFAOYSA-N
MW313.48 g/mol
LogP3.10
Rot. Bonds1

About 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 67436711) has the molecular formula C17H23N3OSi and a molecular weight of 313.48 g/mol. Its IUPAC name is 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID67436711
Molecular FormulaC17H23N3OSi
Molecular Weight313.48 g/mol
Exact Mass313.16
IUPAC Name1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#C[Si](C)(C)C)cn2)C2CCCC21
InChIInChI=1S/C17H23N3OSi/c1-19-14-6-5-7-15(14)20(17(19)21)16-9-8-13(12-18-16)10-11-22(2,3)4/h8-9,12,14-15H,5-7H2,1-4H3
InChIKeyXFNRBUXEONANMX-UHFFFAOYSA-N
XLogP3.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 67436711) is 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is CN1C(=O)N(c2ccc(C#C[Si](C)(C)C)cn2)C2CCCC21.
What is the InChIKey of 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is XFNRBUXEONANMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OSi/c1-19-14-6-5-7-15(14)20(17(19)21)16-9-8-13(12-18-16)10-11-22(2,3)4/h8-9,12,14-15H,5-7H2,1-4H3.
What are the key properties of 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 313.48 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 67436711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).