2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid

C25H22N2O7 — CID 168634437

IUPAC2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(=O)O)c4cc(C)ccc4n3)cc2)COC1
InChIInChI=1S/C25H22N2O7/c1-14-4-9-20-17(10-14)18(23(28)29)11-21(26-20)15-5-7-16(8-6-15)27-13-34-12-19(24(30)32-2)22(27)25(31)33-3/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyIDKMBGSNSDSVMP-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid

2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid (PubChem CID 168634437) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid
PubChem CID168634437
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(=O)O)c4cc(C)ccc4n3)cc2)COC1
InChIInChI=1S/C25H22N2O7/c1-14-4-9-20-17(10-14)18(23(28)29)11-21(26-20)15-5-7-16(8-6-15)27-13-34-12-19(24(30)32-2)22(27)25(31)33-3/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyIDKMBGSNSDSVMP-UHFFFAOYSA-N
XLogP3.30
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid
CID 168634511
2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168632814
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
6-methyl-2-(4-pyrrolidin-1-ylphenyl)quinoline-4-carboxylic acid
CID 168514407
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759
dimethyl 3-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636123
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(2-benzamido-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632952
dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634459
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
dimethyl 3-(2,6-dimethylquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633121

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid (CID 168634437) is 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(=O)O)c4cc(C)ccc4n3)cc2)COC1.
What is the InChIKey of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid?
The InChIKey is IDKMBGSNSDSVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-14-4-9-20-17(10-14)18(23(28)29)11-21(26-20)15-5-7-16(8-6-15)27-13-34-12-19(24(30)32-2)22(27)25(31)33-3/h4-11H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid?
2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid has a molecular weight of 462.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 168634437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).