diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C25H26N2O6 — CID 51689695

IUPACdiethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C25H26N2O6/c1-4-31-24(29)19-14(3)27-17-12-16(18-9-7-11-33-18)21(25(30)32-5-2)23(28)22(17)20(19)15-8-6-10-26-13-15/h6-11,13,16,20-21,27H,4-5,12H2,1-3H3/t16-,20-,21-/m1/s1
InChIKeyCWXPYJZDUHNKJV-MAODMQOUSA-N
MW450.49 g/mol
LogP3.39
Rot. Bonds6

About diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51689695) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51689695
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namediethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C25H26N2O6/c1-4-31-24(29)19-14(3)27-17-12-16(18-9-7-11-33-18)21(25(30)32-5-2)23(28)22(17)20(19)15-8-6-10-26-13-15/h6-11,13,16,20-21,27H,4-5,12H2,1-3H3/t16-,20-,21-/m1/s1
InChIKeyCWXPYJZDUHNKJV-MAODMQOUSA-N
XLogP3.39
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1308459
diethyl 4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2967210
ethyl (4S,6S,7S)-7-(furan-2-yl)-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331263
diethyl (4R,6R,7S)-4,7-bis(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548215
diethyl (4S,6R,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433391
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433393
ethyl (4S)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721403
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433396
diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433797
diethyl 2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4606828
diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1230734
diethyl (4R,6R,7R)-7-(2-methoxyphenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51571723

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51689695) is diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1cccnc1.
What is the InChIKey of diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is CWXPYJZDUHNKJV-MAODMQOUSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-4-31-24(29)19-14(3)27-17-12-16(18-9-7-11-33-18)21(25(30)32-5-2)23(28)22(17)20(19)15-8-6-10-26-13-15/h6-11,13,16,20-21,27H,4-5,12H2,1-3H3/t16-,20-,21-/m1/s1.
What are the key properties of diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51689695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).