ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate

C21H29N7O5 — CID 110200630

IUPACethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCC(c2nc(-c3cnccn3)no2)CCNC(=O)CC1
InChIInChI=1S/C21H29N7O5/c1-2-32-18(30)6-9-25-21(31)28-12-3-4-15(5-8-24-17(29)7-13-28)20-26-19(27-33-20)16-14-22-10-11-23-16/h10-11,14-15H,2-9,12-13H2,1H3,(H,24,29)(H,25,31)
InChIKeyUYSDYXZMWGQKHF-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.27
Rot. Bonds6

About ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate

ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate (PubChem CID 110200630) has the molecular formula C21H29N7O5 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
PubChem CID110200630
Molecular FormulaC21H29N7O5
Molecular Weight459.51 g/mol
Exact Mass459.22
IUPAC Nameethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCC(c2nc(-c3cnccn3)no2)CCNC(=O)CC1
InChIInChI=1S/C21H29N7O5/c1-2-32-18(30)6-9-25-21(31)28-12-3-4-15(5-8-24-17(29)7-13-28)20-26-19(27-33-20)16-14-22-10-11-23-16/h10-11,14-15H,2-9,12-13H2,1H3,(H,24,29)(H,25,31)
InChIKeyUYSDYXZMWGQKHF-UHFFFAOYSA-N
XLogP1.27
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
CID 110200559
N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
CID 110200629
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-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200400
5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200511
5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200476
N-phenyl-4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 167839568
5-piperidin-4-yl-3-pyrazin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119948500
ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate
CID 154563764
5-(cyclopentanecarbonyl)-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200350
ethyl 2-[(2R)-1-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]acetate
CID 42565131

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate (CID 110200630) is ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCCC(c2nc(-c3cnccn3)no2)CCNC(=O)CC1.
What is the InChIKey of ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
The InChIKey is UYSDYXZMWGQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O5/c1-2-32-18(30)6-9-25-21(31)28-12-3-4-15(5-8-24-17(29)7-13-28)20-26-19(27-33-20)16-14-22-10-11-23-16/h10-11,14-15H,2-9,12-13H2,1H3,(H,24,29)(H,25,31).
What are the key properties of ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate has a molecular weight of 459.51 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 110200630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).