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

C29H32N2O5 — CID 51689618

IUPACdiethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C29H32N2O5/c1-4-12-21-26(29(34)36-6-3)24(20-15-10-11-16-30-20)25-22(31-21)17-19(18-13-8-7-9-14-18)23(27(25)32)28(33)35-5-2/h7-11,13-16,19,23-24,31H,4-6,12,17H2,1-3H3/t19-,23-,24+/m0/s1
InChIKeyXTKHMEZHGQMLSL-WDJPJFJCSA-N
MW488.58 g/mol
LogP4.58
Rot. Bonds8

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

diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51689618) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51689618
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namediethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C29H32N2O5/c1-4-12-21-26(29(34)36-6-3)24(20-15-10-11-16-30-20)25-22(31-21)17-19(18-13-8-7-9-14-18)23(27(25)32)28(33)35-5-2/h7-11,13-16,19,23-24,31H,4-6,12,17H2,1-3H3/t19-,23-,24+/m0/s1
InChIKeyXTKHMEZHGQMLSL-WDJPJFJCSA-N
XLogP4.58
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

diethyl (4R,6S,7S)-5-oxo-2-propyl-4-pyridin-2-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708500
diethyl (4S,6R,7R)-5-oxo-2-propyl-4-pyridin-2-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6558510
diethyl (4S,6S,7S)-5-oxo-7-phenyl-2-propyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689621
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 (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 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2909877
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 (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
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,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708515
diethyl (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708508
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

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 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) is diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1.
What is the InChIKey of diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is XTKHMEZHGQMLSL-WDJPJFJCSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-4-12-21-26(29(34)36-6-3)24(20-15-10-11-16-30-20)25-22(31-21)17-19(18-13-8-7-9-14-18)23(27(25)32)28(33)35-5-2/h7-11,13-16,19,23-24,31H,4-6,12,17H2,1-3H3/t19-,23-,24+/m0/s1.
What are the key properties of diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51689618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).