2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid

C26H24N2O7 — CID 168634511

IUPAC2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(=O)O)c4cc(C)cc(C)c4n3)c2)COC1
InChIInChI=1S/C26H24N2O7/c1-14-8-15(2)22-18(9-14)19(24(29)30)11-21(27-22)16-6-5-7-17(10-16)28-13-35-12-20(25(31)33-3)23(28)26(32)34-4/h5-11H,12-13H2,1-4H3,(H,29,30)
InChIKeyJONNBMIZZKAKDR-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.61
Rot. Bonds5

About 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid

2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid (PubChem CID 168634511) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid
PubChem CID168634511
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(=O)O)c4cc(C)cc(C)c4n3)c2)COC1
InChIInChI=1S/C26H24N2O7/c1-14-8-15(2)22-18(9-14)19(24(29)30)11-21(27-22)16-6-5-7-17(10-16)28-13-35-12-20(25(31)33-3)23(28)26(32)34-4/h5-11H,12-13H2,1-4H3,(H,29,30)
InChIKeyJONNBMIZZKAKDR-UHFFFAOYSA-N
XLogP3.61
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168634437
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632459
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759
dimethyl 3-[3-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634119
dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634726
dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635439
dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634838
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
CID 168636207

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid (CID 168634511) is 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(=O)O)c4cc(C)cc(C)c4n3)c2)COC1.
What is the InChIKey of 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
The InChIKey is JONNBMIZZKAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-14-8-15(2)22-18(9-14)19(24(29)30)11-21(27-22)16-6-5-7-17(10-16)28-13-35-12-20(25(31)33-3)23(28)26(32)34-4/h5-11H,12-13H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid?
2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid is sourced from PubChem (CID 168634511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).