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

C28H30N2O6 — CID 51433484

IUPACdiethyl (4S,6S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-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](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1
InChIInChI=1S/C28H30N2O6/c1-5-35-27(32)22-16(3)30-21-15-19(17-10-12-18(34-4)13-11-17)23(28(33)36-6-2)26(31)25(21)24(22)20-9-7-8-14-29-20/h7-14,19,23-24,30H,5-6,15H2,1-4H3/t19-,23+,24-/m1/s1
InChIKeySHUOOULDQALPKB-VEXUSMLFSA-N
MW490.56 g/mol
LogP3.80
Rot. Bonds7

About 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

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 (PubChem CID 51433484) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl (4S,6S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51433484
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Namediethyl (4S,6S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-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](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1
InChIInChI=1S/C28H30N2O6/c1-5-35-27(32)22-16(3)30-21-15-19(17-10-12-18(34-4)13-11-17)23(28(33)36-6-2)26(31)25(21)24(22)20-9-7-8-14-29-20/h7-14,19,23-24,30H,5-6,15H2,1-4H3/t19-,23+,24-/m1/s1
InChIKeySHUOOULDQALPKB-VEXUSMLFSA-N
XLogP3.80
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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,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,6R,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51571742
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 (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 (4R,6R,7R)-4-(3-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98128115
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-quinoxalin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433797
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,7S)-4,7-bis(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548215
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 (4S,6S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1.
What is the InChIKey of 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?
The InChIKey is SHUOOULDQALPKB-VEXUSMLFSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-5-35-27(32)22-16(3)30-21-15-19(17-10-12-18(34-4)13-11-17)23(28(33)36-6-2)26(31)25(21)24(22)20-9-7-8-14-29-20/h7-14,19,23-24,30H,5-6,15H2,1-4H3/t19-,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 490.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51433484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).