4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile

C24H26N6O2 — CID 110200526

IUPAC4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC(c3nc(-c4cccnc4)no3)CCNC(=O)CC2)cc1
InChIInChI=1S/C24H26N6O2/c25-15-18-5-7-19(8-6-18)17-30-13-2-4-20(9-12-27-22(31)10-14-30)24-28-23(29-32-24)21-3-1-11-26-16-21/h1,3,5-8,11,16,20H,2,4,9-10,12-14,17H2,(H,27,31)
InChIKeyCRQGIYQWEYCJRN-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.28
Rot. Bonds4

About 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile

4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile (PubChem CID 110200526) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
PubChem CID110200526
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC(c3nc(-c4cccnc4)no3)CCNC(=O)CC2)cc1
InChIInChI=1S/C24H26N6O2/c25-15-18-5-7-19(8-6-18)17-30-13-2-4-20(9-12-27-22(31)10-14-30)24-28-23(29-32-24)21-3-1-11-26-16-21/h1,3,5-8,11,16,20H,2,4,9-10,12-14,17H2,(H,27,31)
InChIKeyCRQGIYQWEYCJRN-UHFFFAOYSA-N
XLogP3.28
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200529
5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200546
4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
CID 95335386
5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200511
5-(6-methylpyridine-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200484
5-(1-methylimidazole-2-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200516
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
CID 110200559
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
4-[[(3R)-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 95780111
5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200476
5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200400

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile (CID 110200526) is 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCC(c3nc(-c4cccnc4)no3)CCNC(=O)CC2)cc1.
What is the InChIKey of 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile?
The InChIKey is CRQGIYQWEYCJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c25-15-18-5-7-19(8-6-18)17-30-13-2-4-20(9-12-27-22(31)10-14-30)24-28-23(29-32-24)21-3-1-11-26-16-21/h1,3,5-8,11,16,20H,2,4,9-10,12-14,17H2,(H,27,31).
What are the key properties of 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile?
4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile is sourced from PubChem (CID 110200526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).