3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H27NO6 — CID 6549742

IUPAC3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1
InChIInChI=1S/C23H27NO6/c1-6-30-23(27)18-13(3)24-16-10-12(2)17(22(26)29-5)21(25)20(16)19(18)14-8-7-9-15(11-14)28-4/h7-9,11-12,17,19,24H,6,10H2,1-5H3/t12-,17-,19-/m0/s1
InChIKeyQAMUWEZAPWJTKM-KHDYIWLOSA-N
MW413.47 g/mol
LogP2.87
Rot. Bonds5

About 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 6549742) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID6549742
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1
InChIInChI=1S/C23H27NO6/c1-6-30-23(27)18-13(3)24-16-10-12(2)17(22(26)29-5)21(25)20(16)19(18)14-8-7-9-15(11-14)28-4/h7-9,11-12,17,19,24H,6,10H2,1-5H3/t12-,17-,19-/m0/s1
InChIKeyQAMUWEZAPWJTKM-KHDYIWLOSA-N
XLogP2.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-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-(2-propoxyethyl) (4S,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049173
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124720110
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559802
3-O-cyclopentyl 6-O-methyl 4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322692
3-O-cyclopentyl 6-O-methyl (4S,6R,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407135
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094736
3-O-cycloheptyl 6-O-methyl (4R,6S,7R)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559539
3-O-cyclohexyl 6-O-methyl (4R,6R,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406598
3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667465
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
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559834
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049382

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 6549742) is 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1.
What is the InChIKey of 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is QAMUWEZAPWJTKM-KHDYIWLOSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-30-23(27)18-13(3)24-16-10-12(2)17(22(26)29-5)21(25)20(16)19(18)14-8-7-9-15(11-14)28-4/h7-9,11-12,17,19,24H,6,10H2,1-5H3/t12-,17-,19-/m0/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 6549742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).