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

C24H31NO7 — CID 51406719

IUPAC6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)o1
InChIInChI=1S/C24H31NO7/c1-12(2)30-9-10-31-24(28)19-15(5)25-16-11-13(3)18(23(27)29-6)22(26)20(16)21(19)17-8-7-14(4)32-17/h7-8,12-13,18,21,25H,9-11H2,1-6H3/t13-,18-,21+/m0/s1
InChIKeyWBRDQFGYAFJPKV-LTBCBRHQSA-N
MW445.51 g/mol
LogP3.17
Rot. Bonds7

About 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-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-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51406719) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-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-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51406719
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)o1
InChIInChI=1S/C24H31NO7/c1-12(2)30-9-10-31-24(28)19-15(5)25-16-11-13(3)18(23(27)29-6)22(26)20(16)21(19)17-8-7-14(4)32-17/h7-8,12-13,18,21,25H,9-11H2,1-6H3/t13-,18-,21+/m0/s1
InChIKeyWBRDQFGYAFJPKV-LTBCBRHQSA-N
XLogP3.17
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-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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Related Compounds

6-O-methyl 3-O-propan-2-yl (4R,6S,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 27696669
6-O-methyl 3-O-propan-2-yl (4R,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6554452
3-O-butan-2-yl 6-O-methyl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4690018
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667396
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406778
6-O-methyl 3-O-(2-propan-2-yloxyethyl) 2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322651
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406737
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273480
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049313
3-O-cyclopentyl 6-O-methyl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5050743
3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406535
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-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-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51406719) is 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-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-(2-propan-2-yloxyethyl) (4S,6S,7S)-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-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)o1.
What is the InChIKey of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is WBRDQFGYAFJPKV-LTBCBRHQSA-N. The full InChI is InChI=1S/C24H31NO7/c1-12(2)30-9-10-31-24(28)19-15(5)25-16-11-13(3)18(23(27)29-6)22(26)20(16)21(19)17-8-7-14(4)32-17/h7-8,12-13,18,21,25H,9-11H2,1-6H3/t13-,18-,21+/m0/s1.
What are the key properties of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-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-(2-propan-2-yloxyethyl) (4S,6S,7S)-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 445.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-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 51406719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).