3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C30H33NO7 — CID 51666288

IUPAC3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C30H33NO7/c1-6-37-30(34)25-18(3)31-21-14-17(2)24(29(33)36-5)28(32)27(21)26(25)20-12-13-22(23(15-20)35-4)38-16-19-10-8-7-9-11-19/h7-13,15,17,24,26,31H,6,14,16H2,1-5H3/t17-,24-,26-/m1/s1
InChIKeyFMAAISCTKGNZTE-KAGVRGLPSA-N
MW519.59 g/mol
LogP4.45
Rot. Bonds8

About 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51666288) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51666288
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C30H33NO7/c1-6-37-30(34)25-18(3)31-21-14-17(2)24(29(33)36-5)28(32)27(21)26(25)20-12-13-22(23(15-20)35-4)38-16-19-10-8-7-9-11-19/h7-13,15,17,24,26,31H,6,14,16H2,1-5H3/t17-,24-,26-/m1/s1
InChIKeyFMAAISCTKGNZTE-KAGVRGLPSA-N
XLogP4.45
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-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

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-propyl 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322585
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-[(2S)-butan-2-yl] 6-O-methyl (4S,6S,7S)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049787
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
3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28701079
3-O-ethyl 6-O-methyl 4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322566
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101390
ethyl (4S,7S)-7-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007466
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
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99735981
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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51666288) is 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is FMAAISCTKGNZTE-KAGVRGLPSA-N. The full InChI is InChI=1S/C30H33NO7/c1-6-37-30(34)25-18(3)31-21-14-17(2)24(29(33)36-5)28(32)27(21)26(25)20-12-13-22(23(15-20)35-4)38-16-19-10-8-7-9-11-19/h7-13,15,17,24,26,31H,6,14,16H2,1-5H3/t17-,24-,26-/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 519.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51666288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).