1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C23H25N3O — CID 58464044

IUPAC1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCC(C)N1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C2CCCCC21
InChIInChI=1S/C23H25N3O/c1-17(2)25-20-10-6-7-11-21(20)26(23(25)27)22-15-14-19(16-24-22)13-12-18-8-4-3-5-9-18/h3-5,8-9,14-17,20-21H,6-7,10-11H2,1-2H3
InChIKeyNDPDRNAYXPWNKG-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.44
Rot. Bonds2

About 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 58464044) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID58464044
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCC(C)N1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C2CCCCC21
InChIInChI=1S/C23H25N3O/c1-17(2)25-20-10-6-7-11-21(20)26(23(25)27)22-15-14-19(16-24-22)13-12-18-8-4-3-5-9-18/h3-5,8-9,14-17,20-21H,6-7,10-11H2,1-2H3
InChIKeyNDPDRNAYXPWNKG-UHFFFAOYSA-N
XLogP4.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 58464044) is 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CC(C)N1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C2CCCCC21.
What is the InChIKey of 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is NDPDRNAYXPWNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-17(2)25-20-10-6-7-11-21(20)26(23(25)27)22-15-14-19(16-24-22)13-12-18-8-4-3-5-9-18/h3-5,8-9,14-17,20-21H,6-7,10-11H2,1-2H3.
What are the key properties of 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 359.47 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 58464044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).