4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile

C26H27N5O2 — CID 70204058

IUPAC4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(C(c2cncn2Cc2ccc(C#N)cc2)N2CCC3(CC2)COC(=O)N3)c1
InChIInChI=1S/C26H27N5O2/c1-19-3-2-4-22(13-19)24(30-11-9-26(10-12-30)17-33-25(32)29-26)23-15-28-18-31(23)16-21-7-5-20(14-27)6-8-21/h2-8,13,15,18,24H,9-12,16-17H2,1H3,(H,29,32)
InChIKeyUENKVIQYGQFBQZ-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.78
Rot. Bonds5

About 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 70204058) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID70204058
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(C(c2cncn2Cc2ccc(C#N)cc2)N2CCC3(CC2)COC(=O)N3)c1
InChIInChI=1S/C26H27N5O2/c1-19-3-2-4-22(13-19)24(30-11-9-26(10-12-30)17-33-25(32)29-26)23-15-28-18-31(23)16-21-7-5-20(14-27)6-8-21/h2-8,13,15,18,24H,9-12,16-17H2,1H3,(H,29,32)
InChIKeyUENKVIQYGQFBQZ-UHFFFAOYSA-N
XLogP3.78
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 70203845
4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 70204924
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
CID 21193195
4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 21193284
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide
CID 23291158
[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
CID 70239656
4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 70274373
8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 59929896
4-[hydroxy-[3-[(4-phenoxyphenyl)methyl]imidazol-4-yl]methyl]benzonitrile
CID 142627977
(1R)-1-[3-[(3-methylphenyl)methyl]imidazol-4-yl]propan-1-amine
CID 104942333
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 21193423
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile (CID 70204058) is 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile is Cc1cccc(C(c2cncn2Cc2ccc(C#N)cc2)N2CCC3(CC2)COC(=O)N3)c1.
What is the InChIKey of 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is UENKVIQYGQFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-19-3-2-4-22(13-19)24(30-11-9-26(10-12-30)17-33-25(32)29-26)23-15-28-18-31(23)16-21-7-5-20(14-27)6-8-21/h2-8,13,15,18,24H,9-12,16-17H2,1H3,(H,29,32).
What are the key properties of 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 441.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-methylphenyl)-(2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-8-yl)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70204058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).