[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate

C24H18ClN5O3 — CID 54556768

IUPAC[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate
SMILESCC(=O)OC(c1ccc(-n2cc(Cl)ccc2=O)nc1)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H18ClN5O3/c1-16(31)33-24(19-6-8-22(28-11-19)30-14-20(25)7-9-23(30)32)21-12-27-15-29(21)13-18-4-2-17(10-26)3-5-18/h2-9,11-12,14-15,24H,13H2,1H3
InChIKeyZNSFHUQUCFBZPL-UHFFFAOYSA-N
MW459.89 g/mol
LogP3.65
Rot. Bonds6

About [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate

[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate (PubChem CID 54556768) has the molecular formula C24H18ClN5O3 and a molecular weight of 459.89 g/mol. Its IUPAC name is [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate.

Molecular Properties

Compound Name[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate
PubChem CID54556768
Molecular FormulaC24H18ClN5O3
Molecular Weight459.89 g/mol
Exact Mass459.11
IUPAC Name[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate
SMILESCC(=O)OC(c1ccc(-n2cc(Cl)ccc2=O)nc1)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H18ClN5O3/c1-16(31)33-24(19-6-8-22(28-11-19)30-14-20(25)7-9-23(30)32)21-12-27-15-29(21)13-18-4-2-17(10-26)3-5-18/h2-9,11-12,14-15,24H,13H2,1H3
InChIKeyZNSFHUQUCFBZPL-UHFFFAOYSA-N
XLogP3.65
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate?
The IUPAC name of [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate (CID 54556768) is [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate.
What is the SMILES notation for [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate?
The canonical SMILES for [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate is CC(=O)OC(c1ccc(-n2cc(Cl)ccc2=O)nc1)c1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate?
The InChIKey is ZNSFHUQUCFBZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c1-16(31)33-24(19-6-8-22(28-11-19)30-14-20(25)7-9-23(30)32)21-12-27-15-29(21)13-18-4-2-17(10-26)3-5-18/h2-9,11-12,14-15,24H,13H2,1H3.
What are the key properties of [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate?
[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate has a molecular weight of 459.89 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl] acetate is sourced from PubChem (CID 54556768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).