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

C27H30N2O5S — CID 51708500

IUPACdiethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C27H30N2O5S/c1-4-10-18-24(27(32)34-6-3)22(17-11-7-8-13-28-17)23-19(29-18)15-16(20-12-9-14-35-20)21(25(23)30)26(31)33-5-2/h7-9,11-14,16,21-22,29H,4-6,10,15H2,1-3H3/t16-,21+,22-/m1/s1
InChIKeyKLZFHBOXQSQEFN-URZJWIJPSA-N
MW494.61 g/mol
LogP4.64
Rot. Bonds8

About 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

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 (PubChem CID 51708500) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl (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
PubChem CID51708500
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Namediethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C27H30N2O5S/c1-4-10-18-24(27(32)34-6-3)22(17-11-7-8-13-28-17)23-19(29-18)15-16(20-12-9-14-35-20)21(25(23)30)26(31)33-5-2/h7-9,11-14,16,21-22,29H,4-6,10,15H2,1-3H3/t16-,21+,22-/m1/s1
InChIKeyKLZFHBOXQSQEFN-URZJWIJPSA-N
XLogP4.64
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708515
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,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 (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98398819
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 (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,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 (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,6S,7S)-4-(2-fluorophenyl)-7-methyl-5-oxo-2-propyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51691277
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1.
What is the InChIKey of 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?
The InChIKey is KLZFHBOXQSQEFN-URZJWIJPSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-4-10-18-24(27(32)34-6-3)22(17-11-7-8-13-28-17)23-19(29-18)15-16(20-12-9-14-35-20)21(25(23)30)26(31)33-5-2/h7-9,11-14,16,21-22,29H,4-6,10,15H2,1-3H3/t16-,21+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 494.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51708500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).