3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C25H29NO8 — CID 28698638

IUPAC3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29NO8/c1-5-31-8-9-32-25(29)20-14(3)26-16-10-13(2)19(24(28)30-4)23(27)22(16)21(20)15-6-7-17-18(11-15)34-12-33-17/h6-7,11,13,19,21,26H,5,8-10,12H2,1-4H3/t13-,19+,21-/m0/s1
InChIKeyAFIOBPIOKYHVCJ-NQZBTDCJSA-N
MW471.51 g/mol
LogP2.61
Rot. Bonds7

About 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 28698638) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID28698638
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29NO8/c1-5-31-8-9-32-25(29)20-14(3)26-16-10-13(2)19(24(28)30-4)23(27)22(16)21(20)15-6-7-17-18(11-15)34-12-33-17/h6-7,11,13,19,21,26H,5,8-10,12H2,1-4H3/t13-,19+,21-/m0/s1
InChIKeyAFIOBPIOKYHVCJ-NQZBTDCJSA-N
XLogP2.61
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-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 (4S,6R,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667443
6-O-methyl 3-O-propyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667481
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51683181
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51683182
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706676
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706677
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706674
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7S)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28698625
3-O-cyclopentyl 6-O-methyl (4R,6S,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28906271
3-O-ethyl 6-O-methyl (4R,6R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28872368
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094736

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 28698638) is 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is AFIOBPIOKYHVCJ-NQZBTDCJSA-N. The full InChI is InChI=1S/C25H29NO8/c1-5-31-8-9-32-25(29)20-14(3)26-16-10-13(2)19(24(28)30-4)23(27)22(16)21(20)15-6-7-17-18(11-15)34-12-33-17/h6-7,11,13,19,21,26H,5,8-10,12H2,1-4H3/t13-,19+,21-/m0/s1.
What are the key properties of 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 471.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 28698638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).