5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C25H29N5O5 — CID 110200476

IUPAC5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCOc1ccc(C(=O)N2CCCC(c3nc(-c4cccnc4)no3)CCNC(=O)CC2)c(OC)c1
InChIInChI=1S/C25H29N5O5/c1-33-19-7-8-20(21(15-19)34-2)25(32)30-13-4-6-17(9-12-27-22(31)10-14-30)24-28-23(29-35-24)18-5-3-11-26-16-18/h3,5,7-8,11,15-17H,4,6,9-10,12-14H2,1-2H3,(H,27,31)
InChIKeyXZHSQRMRDCFKNA-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.07
Rot. Bonds5

About 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200476) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200476
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCOc1ccc(C(=O)N2CCCC(c3nc(-c4cccnc4)no3)CCNC(=O)CC2)c(OC)c1
InChIInChI=1S/C25H29N5O5/c1-33-19-7-8-20(21(15-19)34-2)25(32)30-13-4-6-17(9-12-27-22(31)10-14-30)24-28-23(29-35-24)18-5-3-11-26-16-18/h3,5,7-8,11,15-17H,4,6,9-10,12-14H2,1-2H3,(H,27,31)
InChIKeyXZHSQRMRDCFKNA-UHFFFAOYSA-N
XLogP3.07
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200400
(2,3-dimethoxyphenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226013
(2-methoxyphenyl)-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226059
N-[4-[5-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53011866
(2,6-dimethoxyphenyl)-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4318183
4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200526
3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200529
(2,4-dimethoxyphenyl)-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7416925

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200476) is 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is COc1ccc(C(=O)N2CCCC(c3nc(-c4cccnc4)no3)CCNC(=O)CC2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is XZHSQRMRDCFKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-33-19-7-8-20(21(15-19)34-2)25(32)30-13-4-6-17(9-12-27-22(31)10-14-30)24-28-23(29-35-24)18-5-3-11-26-16-18/h3,5,7-8,11,15-17H,4,6,9-10,12-14H2,1-2H3,(H,27,31).
What are the key properties of 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 479.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).