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

C22H25NO6 — CID 11898126

IUPAC3-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
SMILESCCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C22H25NO6/c1-5-29-22(27)17-12(3)23-15-10-11(2)16(21(26)28-4)20(25)19(15)18(17)13-6-8-14(24)9-7-13/h6-9,11,16,18-19,24H,5,10H2,1-4H3/t11-,16+,18+,19+/m1/s1
InChIKeyBGLSKNZRCLNKSI-NDLHMUQXSA-N
MW399.44 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 11898126) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID11898126
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-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
SMILESCCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C22H25NO6/c1-5-29-22(27)17-12(3)23-15-10-11(2)16(21(26)28-4)20(25)19(15)18(17)13-6-8-14(24)9-7-13/h6-9,11,16,18-19,24H,5,10H2,1-4H3/t11-,16+,18+,19+/m1/s1
InChIKeyBGLSKNZRCLNKSI-NDLHMUQXSA-N
XLogP2.78
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.78
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 (4S,4aR,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate with MolForge

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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,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898158
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,4aR,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900070
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-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
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-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
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 78470822
diethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 78470821
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is BGLSKNZRCLNKSI-NDLHMUQXSA-N. The full InChI is InChI=1S/C22H25NO6/c1-5-29-22(27)17-12(3)23-15-10-11(2)16(21(26)28-4)20(25)19(15)18(17)13-6-8-14(24)9-7-13/h6-9,11,16,18-19,24H,5,10H2,1-4H3/t11-,16+,18+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 399.44 g/mol, XLogP of 2.78, 4 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 (4S,4aR,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 11898126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).