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

C22H30N6O5 — CID 110200559

IUPACethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1
InChIInChI=1S/C22H30N6O5/c1-2-32-19(30)8-12-25-22(31)28-13-4-6-16(7-11-24-18(29)9-14-28)21-26-20(27-33-21)17-5-3-10-23-15-17/h3,5,10,15-16H,2,4,6-9,11-14H2,1H3,(H,24,29)(H,25,31)
InChIKeyYXNPNYPAYUSEPF-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.87
Rot. Bonds6

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

ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate (PubChem CID 110200559) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
PubChem CID110200559
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Nameethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1
InChIInChI=1S/C22H30N6O5/c1-2-32-19(30)8-12-25-22(31)28-13-4-6-16(7-11-24-18(29)9-14-28)21-26-20(27-33-21)17-5-3-10-23-15-17/h3,5,10,15-16H,2,4,6-9,11-14H2,1H3,(H,24,29)(H,25,31)
InChIKeyYXNPNYPAYUSEPF-UHFFFAOYSA-N
XLogP1.87
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 3-[[4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
CID 110200630
5-(6-methylpyridine-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200484
5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200511
5-(1-methylimidazole-2-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200516
5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200476
N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
CID 110200629
5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200400
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
3-pyridin-3-yl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91768791
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
N-propyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 171141508

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate (CID 110200559) is ethyl 3-[[4-oxo-8-(3-pyridin-3-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-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1.
What is the InChIKey of ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
The InChIKey is YXNPNYPAYUSEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-2-32-19(30)8-12-25-22(31)28-13-4-6-16(7-11-24-18(29)9-14-28)21-26-20(27-33-21)17-5-3-10-23-15-17/h3,5,10,15-16H,2,4,6-9,11-14H2,1H3,(H,24,29)(H,25,31).
What are the key properties of ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate?
ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate has a molecular weight of 458.52 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 110200559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).