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

C25H31NO6 — CID 3974275

IUPAC6-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
SMILESCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc1
InChIInChI=1S/C25H31NO6/c1-7-31-17-10-8-16(9-11-17)21-20(25(29)32-13(2)3)15(5)26-18-12-14(4)19(24(28)30-6)23(27)22(18)21/h8-11,13-14,19,21,26H,7,12H2,1-6H3
InChIKeyLNPSSBMPBPXQBP-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.65
Rot. Bonds6

About 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

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 (PubChem CID 3974275) 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-(4-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-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID3974275
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name6-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
SMILESCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc1
InChIInChI=1S/C25H31NO6/c1-7-31-17-10-8-16(9-11-17)21-20(25(29)32-13(2)3)15(5)26-18-12-14(4)19(24(28)30-6)23(27)22(18)21/h8-11,13-14,19,21,26H,7,12H2,1-6H3
InChIKeyLNPSSBMPBPXQBP-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-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-O-methyl 3-O-propan-2-yl 4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322700
6-O-methyl 3-O-propan-2-yl (4R,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406648
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
3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51502405
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736588
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51420043
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666436
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
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
6-O-methyl 3-O-(2-propan-2-yloxyethyl) 2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322651
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-propan-2-yl (4R,6S,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049533

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc1.
What is the InChIKey of 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?
The InChIKey is LNPSSBMPBPXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-7-31-17-10-8-16(9-11-17)21-20(25(29)32-13(2)3)15(5)26-18-12-14(4)19(24(28)30-6)23(27)22(18)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-(4-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-(4-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-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 3974275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).