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

C22H27NO6 — CID 7350801

IUPAC6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2C(=NC(C)=C(C(=O)OC(C)C)[C@H]2c2ccc(C)o2)C[C@@H]1C
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/h7-8,10-11,16,18-19H,9H2,1-6H3/t11-,16-,18?,19+/m0/s1
InChIKeyQKPIRABRCORNND-DZAUQUSJSA-N
MW401.46 g/mol
LogP3.37
Rot. Bonds4

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

6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (PubChem CID 7350801) 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 (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
PubChem CID7350801
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2C(=NC(C)=C(C(=O)OC(C)C)[C@H]2c2ccc(C)o2)C[C@@H]1C
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/h7-8,10-11,16,18-19H,9H2,1-6H3/t11-,16-,18?,19+/m0/s1
InChIKeyQKPIRABRCORNND-DZAUQUSJSA-N
XLogP3.37
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
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 (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-ethyl 6-O-methyl (4R,4aS,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7331932
3-O-ethyl 6-O-methyl (4S,4aR,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898126
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
dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11879741
6-O-methyl 3-O-propyl (4S,4aS,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900089
3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898158
6-O-methyl 3-O-propyl (4R,4aR,6S,7R)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900079
6-O-methyl 3-O-propyl (4S,4aR,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900070
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
diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7426586
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

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (CID 7350801) is 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2C(=NC(C)=C(C(=O)OC(C)C)[C@H]2c2ccc(C)o2)C[C@@H]1C.
What is the InChIKey of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The InChIKey is QKPIRABRCORNND-DZAUQUSJSA-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/h7-8,10-11,16,18-19H,9H2,1-6H3/t11-,16-,18?,19+/m0/s1.
What are the key properties of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 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 (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 7350801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).