5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C22H20N4O3 — CID 169192900

IUPAC5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(N3CCCc4cc(C=O)ccc43)no2)cc1C#N
InChIInChI=1S/C22H20N4O3/c1-14(2)28-20-8-6-17(11-18(20)12-23)21-24-22(25-29-21)26-9-3-4-16-10-15(13-27)5-7-19(16)26/h5-8,10-11,13-14H,3-4,9H2,1-2H3
InChIKeyHXDDQDXRSPNXJJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.29
Rot. Bonds5

About 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 169192900) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID169192900
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(N3CCCc4cc(C=O)ccc43)no2)cc1C#N
InChIInChI=1S/C22H20N4O3/c1-14(2)28-20-8-6-17(11-18(20)12-23)21-24-22(25-29-21)26-9-3-4-16-10-15(13-27)5-7-19(16)26/h5-8,10-11,13-14H,3-4,9H2,1-2H3
InChIKeyHXDDQDXRSPNXJJ-UHFFFAOYSA-N
XLogP4.29
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 169192900) is 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(N3CCCc4cc(C=O)ccc43)no2)cc1C#N.
What is the InChIKey of 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is HXDDQDXRSPNXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14(2)28-20-8-6-17(11-18(20)12-23)21-24-22(25-29-21)26-9-3-4-16-10-15(13-27)5-7-19(16)26/h5-8,10-11,13-14H,3-4,9H2,1-2H3.
What are the key properties of 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 388.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 169192900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).