diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C30H29N3O5 — CID 51433797

IUPACdiethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cnc2ccccc2n1
InChIInChI=1S/C30H29N3O5/c1-4-37-29(35)24-17(3)32-22-15-19(18-11-7-6-8-12-18)25(30(36)38-5-2)28(34)27(22)26(24)23-16-31-20-13-9-10-14-21(20)33-23/h6-14,16,19,25-26,32H,4-5,15H2,1-3H3/t19-,25+,26+/m0/s1
InChIKeyOJOJGAAXHLLCTB-AFWDCEBSSA-N
MW511.58 g/mol
LogP4.34
Rot. Bonds6

About diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51433797) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51433797
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Namediethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cnc2ccccc2n1
InChIInChI=1S/C30H29N3O5/c1-4-37-29(35)24-17(3)32-22-15-19(18-11-7-6-8-12-18)25(30(36)38-5-2)28(34)27(22)26(24)23-16-31-20-13-9-10-14-21(20)33-23/h6-14,16,19,25-26,32H,4-5,15H2,1-3H3/t19-,25+,26+/m0/s1
InChIKeyOJOJGAAXHLLCTB-AFWDCEBSSA-N
XLogP4.34
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4606828
diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1308459
diethyl (4S,6S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433484
diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2909877
diethyl (4R,6R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1025019
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
diethyl (4S,6R,7R)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433477
diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689618
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433396
diethyl (4R,6R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98607546
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433393
diethyl (4S,6R,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433391

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51433797) is diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cnc2ccccc2n1.
What is the InChIKey of diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is OJOJGAAXHLLCTB-AFWDCEBSSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-4-37-29(35)24-17(3)32-22-15-19(18-11-7-6-8-12-18)25(30(36)38-5-2)28(34)27(22)26(24)23-16-31-20-13-9-10-14-21(20)33-23/h6-14,16,19,25-26,32H,4-5,15H2,1-3H3/t19-,25+,26+/m0/s1.
What are the key properties of diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 511.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51433797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).