1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one

C27H33N5O3Si — CID 67127993

IUPAC1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCCN1C(=O)N(c2ccc(Oc3nc4ccccc4n3COCC[Si](C)(C)C)cc2)C2NC=CC=C21
InChIInChI=1S/C27H33N5O3Si/c1-5-30-24-11-8-16-28-25(24)32(27(30)33)20-12-14-21(15-13-20)35-26-29-22-9-6-7-10-23(22)31(26)19-34-17-18-36(2,3)4/h6-16,25,28H,5,17-19H2,1-4H3
InChIKeyXHGMVQTZYAALHU-UHFFFAOYSA-N
MW503.68 g/mol
LogP5.73
Rot. Bonds9

About 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one

1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one (PubChem CID 67127993) has the molecular formula C27H33N5O3Si and a molecular weight of 503.68 g/mol. Its IUPAC name is 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one
PubChem CID67127993
Molecular FormulaC27H33N5O3Si
Molecular Weight503.68 g/mol
Exact Mass503.24
IUPAC Name1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCCN1C(=O)N(c2ccc(Oc3nc4ccccc4n3COCC[Si](C)(C)C)cc2)C2NC=CC=C21
InChIInChI=1S/C27H33N5O3Si/c1-5-30-24-11-8-16-28-25(24)32(27(30)33)20-12-14-21(15-13-20)35-26-29-22-9-6-7-10-23(22)31(26)19-34-17-18-36(2,3)4/h6-16,25,28H,5,17-19H2,1-4H3
InChIKeyXHGMVQTZYAALHU-UHFFFAOYSA-N
XLogP5.73
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.73
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 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one (CID 67127993) is 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one is CCN1C(=O)N(c2ccc(Oc3nc4ccccc4n3COCC[Si](C)(C)C)cc2)C2NC=CC=C21.
What is the InChIKey of 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one?
The InChIKey is XHGMVQTZYAALHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3Si/c1-5-30-24-11-8-16-28-25(24)32(27(30)33)20-12-14-21(15-13-20)35-26-29-22-9-6-7-10-23(22)31(26)19-34-17-18-36(2,3)4/h6-16,25,28H,5,17-19H2,1-4H3.
What are the key properties of 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one?
1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one has a molecular weight of 503.68 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-3a,4-dihydroimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67127993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).