methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate

C23H21N3O4 — CID 121334128

IUPACmethyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)cc(NCc3ccccc3)c2cc1-c1c(C)noc1C
InChIInChI=1S/C23H21N3O4/c1-13-22(14(2)30-26-13)16-9-18-19(24-12-15-7-5-4-6-8-15)11-21(27)25-20(18)10-17(16)23(28)29-3/h4-11H,12H2,1-3H3,(H2,24,25,27)
InChIKeySOTQZKFDQCUQBB-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.20
Rot. Bonds5

About methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate

methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate (PubChem CID 121334128) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate
PubChem CID121334128
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)cc(NCc3ccccc3)c2cc1-c1c(C)noc1C
InChIInChI=1S/C23H21N3O4/c1-13-22(14(2)30-26-13)16-9-18-19(24-12-15-7-5-4-6-8-15)11-21(27)25-20(18)10-17(16)23(28)29-3/h4-11H,12H2,1-3H3,(H2,24,25,27)
InChIKeySOTQZKFDQCUQBB-UHFFFAOYSA-N
XLogP4.20
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate?
The IUPAC name of methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate (CID 121334128) is methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate?
The canonical SMILES for methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate is COC(=O)c1cc2[nH]c(=O)cc(NCc3ccccc3)c2cc1-c1c(C)noc1C.
What is the InChIKey of methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate?
The InChIKey is SOTQZKFDQCUQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13-22(14(2)30-26-13)16-9-18-19(24-12-15-7-5-4-6-8-15)11-21(27)25-20(18)10-17(16)23(28)29-3/h4-11H,12H2,1-3H3,(H2,24,25,27).
What are the key properties of methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate?
methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate is sourced from PubChem (CID 121334128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).