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

C27H28N2O5 — CID 1308459

IUPACdiethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-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]1c1cccnc1
InChIInChI=1S/C27H28N2O5/c1-4-33-26(31)21-16(3)29-20-14-19(17-10-7-6-8-11-17)23(27(32)34-5-2)25(30)24(20)22(21)18-12-9-13-28-15-18/h6-13,15,19,22-23,29H,4-5,14H2,1-3H3/t19-,22+,23+/m0/s1
InChIKeyUKHUXAQLZQABPC-WWPVKYPJSA-N
MW460.53 g/mol
LogP3.80
Rot. Bonds6

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

diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 1308459) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-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-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID1308459
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Namediethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-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]1c1cccnc1
InChIInChI=1S/C27H28N2O5/c1-4-33-26(31)21-16(3)29-20-14-19(17-10-7-6-8-11-17)23(27(32)34-5-2)25(30)24(20)22(21)18-12-9-13-28-15-18/h6-13,15,19,22-23,29H,4-5,14H2,1-3H3/t19-,22+,23+/m0/s1
InChIKeyUKHUXAQLZQABPC-WWPVKYPJSA-N
XLogP3.80
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689695
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 (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 (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 (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 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3714176
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
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,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

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-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-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 1308459) is diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-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-pyridin-3-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-pyridin-3-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]1c1cccnc1.
What is the InChIKey of diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is UKHUXAQLZQABPC-WWPVKYPJSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-33-26(31)21-16(3)29-20-14-19(17-10-7-6-8-11-17)23(27(32)34-5-2)25(30)24(20)22(21)18-12-9-13-28-15-18/h6-13,15,19,22-23,29H,4-5,14H2,1-3H3/t19-,22+,23+/m0/s1.
What are the key properties of diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1308459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).