5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole

C13H22N4O — CID 79925675

IUPAC5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CN2CCCN3CCCCC3C2)n1
InChIInChI=1S/C13H22N4O/c1-11-14-13(18-15-11)10-16-6-4-8-17-7-3-2-5-12(17)9-16/h12H,2-10H2,1H3
InChIKeyDZPZPNAYZQJARJ-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.44
Rot. Bonds2

About 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole

5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole (PubChem CID 79925675) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole
PubChem CID79925675
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CN2CCCN3CCCCC3C2)n1
InChIInChI=1S/C13H22N4O/c1-11-14-13(18-15-11)10-16-6-4-8-17-7-3-2-5-12(17)9-16/h12H,2-10H2,1H3
InChIKeyDZPZPNAYZQJARJ-UHFFFAOYSA-N
XLogP1.44
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 124803938
methyl (3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 79038427
5-[(3-cyclohexyl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 64950734
2-[5-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;dihydrochloride
CID 119932594
5-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95334783
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 86823272
2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925763
5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3-methyl-1,2,4-oxadiazole
CID 126856950
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 43414257
2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79940082
tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 86803870

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole (CID 79925675) is 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole is Cc1noc(CN2CCCN3CCCCC3C2)n1.
What is the InChIKey of 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is DZPZPNAYZQJARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11-14-13(18-15-11)10-16-6-4-8-17-7-3-2-5-12(17)9-16/h12H,2-10H2,1H3.
What are the key properties of 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole?
5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 250.35 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 79925675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).