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

C25H31NO6 — CID 5322615

IUPAC6-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
SMILESCCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C(C(=O)OC)C(C)C2
InChIInChI=1S/C25H31NO6/c1-7-31-18-11-9-8-10-16(18)21-20(25(29)32-13(2)3)15(5)26-17-12-14(4)19(24(28)30-6)23(27)22(17)21/h8-11,13-14,19,21,26H,7,12H2,1-6H3
InChIKeyFJJFLTUHASQRSS-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.65
Rot. Bonds6

About 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

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 (PubChem CID 5322615) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID5322615
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name6-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
SMILESCCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C(C(=O)OC)C(C)C2
InChIInChI=1S/C25H31NO6/c1-7-31-18-11-9-8-10-16(18)21-20(25(29)32-13(2)3)15(5)26-17-12-14(4)19(24(28)30-6)23(27)22(17)21/h8-11,13-14,19,21,26H,7,12H2,1-6H3
InChIKeyFJJFLTUHASQRSS-UHFFFAOYSA-N
XLogP3.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-O-methyl 3-O-propan-2-yl 4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960509
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406387
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273480
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100875113
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094769
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705465
6-O-methyl 3-O-propan-2-yl 4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3974275
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406601
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273467
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28698647
3-O-(2-ethoxyethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322624
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094672

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C(C(=O)OC)C(C)C2.
What is the InChIKey of 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?
The InChIKey is FJJFLTUHASQRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-7-31-18-11-9-8-10-16(18)21-20(25(29)32-13(2)3)15(5)26-17-12-14(4)19(24(28)30-6)23(27)22(17)21/h8-11,13-14,19,21,26H,7,12H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 441.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 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 4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 5322615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).