1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one

C41H56N6O2 — CID 67484560

IUPAC1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCN1CCCC1n1c(-c2ccccn2)nc2cc(Oc3ccc(N4CCCC4=O)nc3)ccc21
InChIInChI=1S/C41H56N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-45-29-18-21-39(45)47-37-25-23-33(31-36(37)44-41(47)35-20-15-16-27-42-35)49-34-24-26-38(43-32-34)46-30-19-22-40(46)48/h15-16,20,23-27,31-32,39H,2-14,17-19,21-22,28-30H2,1H3
InChIKeyNZSDYXCTKKZTSJ-UHFFFAOYSA-N
MW664.94 g/mol
LogP10.49
Rot. Bonds20

About 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one

1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one (PubChem CID 67484560) has the molecular formula C41H56N6O2 and a molecular weight of 664.94 g/mol. Its IUPAC name is 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one
PubChem CID67484560
Molecular FormulaC41H56N6O2
Molecular Weight664.94 g/mol
Exact Mass664.45
IUPAC Name1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCN1CCCC1n1c(-c2ccccn2)nc2cc(Oc3ccc(N4CCCC4=O)nc3)ccc21
InChIInChI=1S/C41H56N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-45-29-18-21-39(45)47-37-25-23-33(31-36(37)44-41(47)35-20-15-16-27-42-35)49-34-24-26-38(43-32-34)46-30-19-22-40(46)48/h15-16,20,23-27,31-32,39H,2-14,17-19,21-22,28-30H2,1H3
InChIKeyNZSDYXCTKKZTSJ-UHFFFAOYSA-N
XLogP10.49
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.94
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one (CID 67484560) is 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one is CCCCCCCCCCCCCCCCN1CCCC1n1c(-c2ccccn2)nc2cc(Oc3ccc(N4CCCC4=O)nc3)ccc21.
What is the InChIKey of 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is NZSDYXCTKKZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-45-29-18-21-39(45)47-37-25-23-33(31-36(37)44-41(47)35-20-15-16-27-42-35)49-34-24-26-38(43-32-34)46-30-19-22-40(46)48/h15-16,20,23-27,31-32,39H,2-14,17-19,21-22,28-30H2,1H3.
What are the key properties of 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one?
1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 664.94 g/mol, XLogP of 10.49, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(1-hexadecylpyrrolidin-2-yl)-2-pyridin-2-ylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 67484560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).