[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate

C23H23ClN4O4 — CID 18509887

IUPAC[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(OC(C)=O)CC3)c3ncc(C#N)cc32)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-14(29)32-18-6-4-17(5-7-18)28-22-20(10-16(11-25)12-26-22)27(23(28)30)13-15-3-8-21(31-2)19(24)9-15/h3,8-10,12,17-18H,4-7,13H2,1-2H3
InChIKeyKLSAJLLSSPEJMP-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.83
Rot. Bonds5

About [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate

[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate (PubChem CID 18509887) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate
PubChem CID18509887
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(OC(C)=O)CC3)c3ncc(C#N)cc32)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-14(29)32-18-6-4-17(5-7-18)28-22-20(10-16(11-25)12-26-22)27(23(28)30)13-15-3-8-21(31-2)19(24)9-15/h3,8-10,12,17-18H,4-7,13H2,1-2H3
InChIKeyKLSAJLLSSPEJMP-UHFFFAOYSA-N
XLogP3.83
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile
CID 70015785
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile
CID 70013983
3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate
CID 18509788
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile
CID 70017010
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
CID 18509726
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
CID 18509832
[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate
CID 142653946
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
CID 18509884
1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
CID 59587217
5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one
CID 18509734
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 142292038

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate?
The IUPAC name of [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate (CID 18509887) is [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate.
What is the SMILES notation for [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate?
The canonical SMILES for [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate is COc1ccc(Cn2c(=O)n(C3CCC(OC(C)=O)CC3)c3ncc(C#N)cc32)cc1Cl.
What is the InChIKey of [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate?
The InChIKey is KLSAJLLSSPEJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-14(29)32-18-6-4-17(5-7-18)28-22-20(10-16(11-25)12-26-22)27(23(28)30)13-15-3-8-21(31-2)19(24)9-15/h3,8-10,12,17-18H,4-7,13H2,1-2H3.
What are the key properties of [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate?
[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate has a molecular weight of 454.91 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate is sourced from PubChem (CID 18509887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).