6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C22H27NO6 — CID 2962881

IUPAC6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccc(C)o1
InChIInChI=1S/C22H27NO6/c1-10(2)28-22(26)17-13(5)23-14-9-11(3)16(21(25)27-6)20(24)18(14)19(17)15-8-7-12(4)29-15/h7-8,10-11,16,19,23H,9H2,1-6H3
InChIKeyZBNYTMQKGXKZNF-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.15
Rot. Bonds4

About 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 2962881) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID2962881
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccc(C)o1
InChIInChI=1S/C22H27NO6/c1-10(2)28-22(26)17-13(5)23-14-9-11(3)16(21(25)27-6)20(24)18(14)19(17)15-8-7-12(4)29-15/h7-8,10-11,16,19,23H,9H2,1-6H3
InChIKeyZBNYTMQKGXKZNF-UHFFFAOYSA-N
XLogP3.15
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 2962881) is 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccc(C)o1.
What is the InChIKey of 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is ZBNYTMQKGXKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-10(2)28-22(26)17-13(5)23-14-9-11(3)16(21(25)27-6)20(24)18(14)19(17)15-8-7-12(4)29-15/h7-8,10-11,16,19,23H,9H2,1-6H3.
What are the key properties of 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propan-2-yl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 2962881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).