N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide

C20H29N7O4 — CID 110200629

IUPACN-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
SMILESCOCCCNC(=O)N1CCCC(c2nc(-c3cnccn3)no2)CCNC(=O)CC1
InChIInChI=1S/C20H29N7O4/c1-30-13-3-7-24-20(29)27-11-2-4-15(5-8-23-17(28)6-12-27)19-25-18(26-31-19)16-14-21-9-10-22-16/h9-10,14-15H,2-8,11-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyPOMGHWVDMVHGBE-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.35
Rot. Bonds6

About N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide

N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide (PubChem CID 110200629) has the molecular formula C20H29N7O4 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
PubChem CID110200629
Molecular FormulaC20H29N7O4
Molecular Weight431.50 g/mol
Exact Mass431.23
IUPAC NameN-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
SMILESCOCCCNC(=O)N1CCCC(c2nc(-c3cnccn3)no2)CCNC(=O)CC1
InChIInChI=1S/C20H29N7O4/c1-30-13-3-7-24-20(29)27-11-2-4-15(5-8-23-17(28)6-12-27)19-25-18(26-31-19)16-14-21-9-10-22-16/h9-10,14-15H,2-8,11-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyPOMGHWVDMVHGBE-UHFFFAOYSA-N
XLogP1.35
TPSA135.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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-(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
N-(3-phenylpropyl)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642399
5-(cyclopentanecarbonyl)-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200350
2-methoxy-1-[(3R)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 97456697

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide (CID 110200629) is N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide is COCCCNC(=O)N1CCCC(c2nc(-c3cnccn3)no2)CCNC(=O)CC1.
What is the InChIKey of N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The InChIKey is POMGHWVDMVHGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4/c1-30-13-3-7-24-20(29)27-11-2-4-15(5-8-23-17(28)6-12-27)19-25-18(26-31-19)16-14-21-9-10-22-16/h9-10,14-15H,2-8,11-13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-oxo-8-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide is sourced from PubChem (CID 110200629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).