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

C24H29NO6 — CID 7331888

IUPAC3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC
InChIInChI=1S/C24H29NO6/c1-6-30-17-11-9-8-10-15(17)20-19(24(28)31-7-2)14(4)25-16-12-13(3)18(23(27)29-5)22(26)21(16)20/h8-11,13,18-20H,6-7,12H2,1-5H3/t13-,18+,19-,20+/m1/s1
InChIKeyOUYPBDGKYWLWEZ-RHMWYWNKSA-N
MW427.50 g/mol
LogP3.47
Rot. Bonds6

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

3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate (PubChem CID 7331888) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
PubChem CID7331888
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC
InChIInChI=1S/C24H29NO6/c1-6-30-17-11-9-8-10-15(17)20-19(24(28)31-7-2)14(4)25-16-12-13(3)18(23(27)29-5)22(26)21(16)20/h8-11,13,18-20H,6-7,12H2,1-5H3/t13-,18+,19-,20+/m1/s1
InChIKeyOUYPBDGKYWLWEZ-RHMWYWNKSA-N
XLogP3.47
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-ethyl 6-O-methyl (3R,4S,6S,7R)-4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331904
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960661
ethyl 2,7-dimethyl-4-(2-methylphenyl)-5-oxo-3,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carboxylate
CID 54550303
butyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073465
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902524
pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085691
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902316
6-O-methyl 3-O-propan-2-yl 4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322615
ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960005
2-methoxyethyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088709
dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 91201505
pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089038

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate (CID 7331888) is 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate is CCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC.
What is the InChIKey of 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
The InChIKey is OUYPBDGKYWLWEZ-RHMWYWNKSA-N. The full InChI is InChI=1S/C24H29NO6/c1-6-30-17-11-9-8-10-15(17)20-19(24(28)31-7-2)14(4)25-16-12-13(3)18(23(27)29-5)22(26)21(16)20/h8-11,13,18-20H,6-7,12H2,1-5H3/t13-,18+,19-,20+/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 7331888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).