1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate

C26H31NO4 — CID 67793290

IUPAC1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
SMILESCCOC(=O)C1CC2CCCCC2N(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C26H31NO4/c1-2-30-25(28)22-17-21-15-9-10-16-23(21)27(24(22)20-13-7-4-8-14-20)26(29)31-18-19-11-5-3-6-12-19/h3-8,11-14,21-24H,2,9-10,15-18H2,1H3
InChIKeySWVSLNIMVWEQFV-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.51
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate (PubChem CID 67793290) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
PubChem CID67793290
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
SMILESCCOC(=O)C1CC2CCCCC2N(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C26H31NO4/c1-2-30-25(28)22-17-21-15-9-10-16-23(21)27(24(22)20-13-7-4-8-14-20)26(29)31-18-19-11-5-3-6-12-19/h3-8,11-14,21-24H,2,9-10,15-18H2,1H3
InChIKeySWVSLNIMVWEQFV-UHFFFAOYSA-N
XLogP5.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate with MolForge

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Related Compounds

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7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
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CID 135148581
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 104700664
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate (CID 67793290) is 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate is CCOC(=O)C1CC2CCCCC2N(C(=O)OCc2ccccc2)C1c1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate?
The InChIKey is SWVSLNIMVWEQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-30-25(28)22-17-21-15-9-10-16-23(21)27(24(22)20-13-7-4-8-14-20)26(29)31-18-19-11-5-3-6-12-19/h3-8,11-14,21-24H,2,9-10,15-18H2,1H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate is sourced from PubChem (CID 67793290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).