1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C21H22N4O — CID 58464049

IUPAC1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCCN1C(=O)N(c2ccc(C#Cc3cccnc3)cn2)C2CCCCC21
InChIInChI=1S/C21H22N4O/c1-2-24-18-7-3-4-8-19(18)25(21(24)26)20-12-11-17(15-23-20)10-9-16-6-5-13-22-14-16/h5-6,11-15,18-19H,2-4,7-8H2,1H3
InChIKeyVRVKFNJWMRDCFU-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.45
Rot. Bonds2

About 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 58464049) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID58464049
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCCN1C(=O)N(c2ccc(C#Cc3cccnc3)cn2)C2CCCCC21
InChIInChI=1S/C21H22N4O/c1-2-24-18-7-3-4-8-19(18)25(21(24)26)20-12-11-17(15-23-20)10-9-16-6-5-13-22-14-16/h5-6,11-15,18-19H,2-4,7-8H2,1H3
InChIKeyVRVKFNJWMRDCFU-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 58464049) is 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CCN1C(=O)N(c2ccc(C#Cc3cccnc3)cn2)C2CCCCC21.
What is the InChIKey of 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is VRVKFNJWMRDCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-24-18-7-3-4-8-19(18)25(21(24)26)20-12-11-17(15-23-20)10-9-16-6-5-13-22-14-16/h5-6,11-15,18-19H,2-4,7-8H2,1H3.
What are the key properties of 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 346.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 58464049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).