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

C20H20N4O — CID 58464093

IUPAC1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccnc3)cn2)C2CCCCC21
InChIInChI=1S/C20H20N4O/c1-23-17-6-2-3-7-18(17)24(20(23)25)19-11-10-16(14-22-19)9-8-15-5-4-12-21-13-15/h4-5,10-14,17-18H,2-3,6-7H2,1H3
InChIKeyGIMZYLUSOCWMCA-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.06
Rot. Bonds1

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

1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 58464093) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID58464093
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccnc3)cn2)C2CCCCC21
InChIInChI=1S/C20H20N4O/c1-23-17-6-2-3-7-18(17)24(20(23)25)19-11-10-16(14-22-19)9-8-15-5-4-12-21-13-15/h4-5,10-14,17-18H,2-3,6-7H2,1H3
InChIKeyGIMZYLUSOCWMCA-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.06
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-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 58464093) is 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CN1C(=O)N(c2ccc(C#Cc3cccnc3)cn2)C2CCCCC21.
What is the InChIKey of 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is GIMZYLUSOCWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-23-17-6-2-3-7-18(17)24(20(23)25)19-11-10-16(14-22-19)9-8-15-5-4-12-21-13-15/h4-5,10-14,17-18H,2-3,6-7H2,1H3.
What are the key properties of 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 332.41 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 58464093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).