3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C20H24N6O4 — CID 133337603

IUPAC3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)n1
InChIInChI=1S/C20H24N6O4/c1-14(29-2)20-22-18(30-23-20)13-24-9-4-10-25(12-11-24)17-7-6-16(26(27)28)15-5-3-8-21-19(15)17/h3,5-8,14H,4,9-13H2,1-2H3
InChIKeyIFHIKVJWVYCXFR-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.95
Rot. Bonds6

About 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 133337603) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID133337603
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)n1
InChIInChI=1S/C20H24N6O4/c1-14(29-2)20-22-18(30-23-20)13-24-9-4-10-25(12-11-24)17-7-6-16(26(27)28)15-5-3-8-21-19(15)17/h3,5-8,14H,4,9-13H2,1-2H3
InChIKeyIFHIKVJWVYCXFR-UHFFFAOYSA-N
XLogP2.95
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 133337603) is 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is COC(C)c1noc(CN2CCCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)n1.
What is the InChIKey of 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IFHIKVJWVYCXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-14(29-2)20-22-18(30-23-20)13-24-9-4-10-25(12-11-24)17-7-6-16(26(27)28)15-5-3-8-21-19(15)17/h3,5-8,14H,4,9-13H2,1-2H3.
What are the key properties of 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 412.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133337603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).