2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile

C29H27N5O3 — CID 163215722

IUPAC2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESCOc1cc(OCC2CCCN(c3cc(C#N)ccn3)C2)c2cc(-c3cn4cc(C)ccc4n3)oc2c1
InChIInChI=1S/C29H27N5O3/c1-19-5-6-28-32-24(17-34(28)15-19)27-13-23-25(11-22(35-2)12-26(23)37-27)36-18-21-4-3-9-33(16-21)29-10-20(14-30)7-8-31-29/h5-8,10-13,15,17,21H,3-4,9,16,18H2,1-2H3
InChIKeyMHKSIEFTQGEEIH-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.63
Rot. Bonds6

About 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile

2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 163215722) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID163215722
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESCOc1cc(OCC2CCCN(c3cc(C#N)ccn3)C2)c2cc(-c3cn4cc(C)ccc4n3)oc2c1
InChIInChI=1S/C29H27N5O3/c1-19-5-6-28-32-24(17-34(28)15-19)27-13-23-25(11-22(35-2)12-26(23)37-27)36-18-21-4-3-9-33(16-21)29-10-20(14-30)7-8-31-29/h5-8,10-13,15,17,21H,3-4,9,16,18H2,1-2H3
InChIKeyMHKSIEFTQGEEIH-UHFFFAOYSA-N
XLogP5.63
TPSA88.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 175227308
5-[(2S)-2-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 163215769
6-methoxy-2-[6-methoxy-4-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-7H-imidazo[1,2-b]pyrazole
CID 140928347
6-[4-[[1-(5-chloro-2-pyridinyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 139293072
2-methoxy-6-[6-methoxy-4-[[(3R)-1-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 139293044
4-[[2-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)-6-methoxy-1-benzofuran-4-yl]oxymethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 163215739
bis(6-methoxy-2-[6-methoxy-4-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-7H-imidazo[1,2-b]pyrazole);methyl 2-[5-[6-methoxy-4-[[6-methylidene-1-(4-methylphenyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate;methyl 2-[5-[6-methoxy-4-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1-benzofuran-2-yl]-1H-imidazol-2-yl]ethanimidate
CID 160856776
6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 129070992
4-[[6-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1-benzofuran-4-yl]oxymethyl]-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole
CID 130179601
6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
CID 166808970
6-[4-[[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole;6-[4-[[1-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole;6-[4-[[1-(2,4-dimethoxyphenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole;ethyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate;6-[4-[[1-(4-ethynylphenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole;6-[4-[[1-(4-ethynyl-2-pyridinyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole;6-[4-[[(3R)-1-(5-ethynyl-2-pyridinyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 160555001
2-(3-ethoxypiperidin-1-yl)pyridine-4-carbonitrile
CID 54989758

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile (CID 163215722) is 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile is COc1cc(OCC2CCCN(c3cc(C#N)ccn3)C2)c2cc(-c3cn4cc(C)ccc4n3)oc2c1.
What is the InChIKey of 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is MHKSIEFTQGEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-19-5-6-28-32-24(17-34(28)15-19)27-13-23-25(11-22(35-2)12-26(23)37-27)36-18-21-4-3-9-33(16-21)29-10-20(14-30)7-8-31-29/h5-8,10-13,15,17,21H,3-4,9,16,18H2,1-2H3.
What are the key properties of 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 493.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-methoxy-2-(6-methylimidazo[1,2-a]pyridin-2-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 163215722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).