1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate

C22H18N4O6 — CID 46676385

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2nc(C)c(C(=O)OC(C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2c1
InChIInChI=1S/C22H18N4O6/c1-12-18(11-15-10-17(30-3)8-9-19(15)23-12)22(27)31-13(2)20-24-25-21(32-20)14-4-6-16(7-5-14)26(28)29/h4-11,13H,1-3H3
InChIKeySINRDLOBDZKYCM-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.43
Rot. Bonds6

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate (PubChem CID 46676385) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate
PubChem CID46676385
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2nc(C)c(C(=O)OC(C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2c1
InChIInChI=1S/C22H18N4O6/c1-12-18(11-15-10-17(30-3)8-9-19(15)23-12)22(27)31-13(2)20-24-25-21(32-20)14-4-6-16(7-5-14)26(28)29/h4-11,13H,1-3H3
InChIKeySINRDLOBDZKYCM-UHFFFAOYSA-N
XLogP4.43
TPSA130.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.43
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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Related Compounds

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 45281758
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644708
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644714

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate (CID 46676385) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate is COc1ccc2nc(C)c(C(=O)OC(C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2c1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate?
The InChIKey is SINRDLOBDZKYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-12-18(11-15-10-17(30-3)8-9-19(15)23-12)22(27)31-13(2)20-24-25-21(32-20)14-4-6-16(7-5-14)26(28)29/h4-11,13H,1-3H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate has a molecular weight of 434.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46676385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).