dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C27H26ClNO6 — CID 6547040

IUPACdimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClNO6/c1-14-21(26(31)34-3)22(16-5-9-17(28)10-6-16)24-20(29-14)13-19(23(25(24)30)27(32)35-4)15-7-11-18(33-2)12-8-15/h5-12,19,22-23,29H,13H2,1-4H3/t19-,22+,23+/m0/s1
InChIKeyLLIBYVWJHVWPSG-WWPVKYPJSA-N
MW495.96 g/mol
LogP4.28
Rot. Bonds5

About dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 6547040) has the molecular formula C27H26ClNO6 and a molecular weight of 495.96 g/mol. Its IUPAC name is dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID6547040
Molecular FormulaC27H26ClNO6
Molecular Weight495.96 g/mol
Exact Mass495.14
IUPAC Namedimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClNO6/c1-14-21(26(31)34-3)22(16-5-9-17(28)10-6-16)24-20(29-14)13-19(23(25(24)30)27(32)35-4)15-7-11-18(33-2)12-8-15/h5-12,19,22-23,29H,13H2,1-4H3/t19-,22+,23+/m0/s1
InChIKeyLLIBYVWJHVWPSG-WWPVKYPJSA-N
XLogP4.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.28
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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Related Compounds

dimethyl (4S,6R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 979069
dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 23774951
dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 23861224
methyl 7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863309
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
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559802
6-O-methyl 3-O-propan-2-yl 4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322700
6-O-methyl 3-O-propyl (4S,6S,7R)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667532
3-O-cyclopentyl 6-O-methyl (4S,6R,7R)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406614
3-O-cyclohexyl 6-O-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5127297
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736588
dimethyl (4S,6S,7R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708511

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 6547040) is dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is LLIBYVWJHVWPSG-WWPVKYPJSA-N. The full InChI is InChI=1S/C27H26ClNO6/c1-14-21(26(31)34-3)22(16-5-9-17(28)10-6-16)24-20(29-14)13-19(23(25(24)30)27(32)35-4)15-7-11-18(33-2)12-8-15/h5-12,19,22-23,29H,13H2,1-4H3/t19-,22+,23+/m0/s1.
What are the key properties of dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 495.96 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 6547040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).