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

C26H33NO7 — CID 29049173

IUPAC6-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
SMILESCCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C26H33NO7/c1-6-10-33-11-12-34-26(30)21-16(3)27-19-13-15(2)20(25(29)32-5)24(28)23(19)22(21)17-8-7-9-18(14-17)31-4/h7-9,14-15,20,22,27H,6,10-13H2,1-5H3/t15-,20-,22+/m0/s1
InChIKeyCKSSBJZTFUVEOX-GJULWVSJSA-N
MW471.55 g/mol
LogP3.28
Rot. Bonds9

About 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

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 (PubChem CID 29049173) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID29049173
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name6-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
SMILESCCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C26H33NO7/c1-6-10-33-11-12-34-26(30)21-16(3)27-19-13-15(2)20(25(29)32-5)24(28)23(19)22(21)17-8-7-9-18(14-17)31-4/h7-9,14-15,20,22,27H,6,10-13H2,1-5H3/t15-,20-,22+/m0/s1
InChIKeyCKSSBJZTFUVEOX-GJULWVSJSA-N
XLogP3.28
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

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
6-O-methyl 3-O-(2-propoxyethyl) 4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322699
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
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
6-O-methyl 3-O-propyl (4R,6R,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049171
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667474
6-O-methyl 3-O-propyl (4S,6S,7R)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667532
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
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049554
3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51522552
6-O-methyl 3-O-(2-propoxyethyl) (4R,6S,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666374
6-O-methyl 3-O-(2-propoxyethyl) (4S,6S,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOCCOC(=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 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?
The InChIKey is CKSSBJZTFUVEOX-GJULWVSJSA-N. The full InChI is InChI=1S/C26H33NO7/c1-6-10-33-11-12-34-26(30)21-16(3)27-19-13-15(2)20(25(29)32-5)24(28)23(19)22(21)17-8-7-9-18(14-17)31-4/h7-9,14-15,20,22,27H,6,10-13H2,1-5H3/t15-,20-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.55 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29049173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).