6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C22H27NO5S — CID 51664911

IUPAC6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1
InChIInChI=1S/C22H27NO5S/c1-6-9-28-22(26)17-13(4)23-14-10-11(2)16(21(25)27-5)20(24)18(14)19(17)15-8-7-12(3)29-15/h7-8,11,16,19,23H,6,9-10H2,1-5H3/t11-,16+,19+/m1/s1
InChIKeyRPSITZNPYDKXTA-DQNAHFDYSA-N
MW417.53 g/mol
LogP3.62
Rot. Bonds5

About 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51664911) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51664911
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1
InChIInChI=1S/C22H27NO5S/c1-6-9-28-22(26)17-13(4)23-14-10-11(2)16(21(25)27-5)20(24)18(14)19(17)15-8-7-12(3)29-15/h7-8,11,16,19,23H,6,9-10H2,1-5H3/t11-,16+,19+/m1/s1
InChIKeyRPSITZNPYDKXTA-DQNAHFDYSA-N
XLogP3.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-ethyl 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667467
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666454
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
3-O-[(4-methoxyphenyl)methyl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51560675
3-O-cyclohexyl 6-O-methyl 2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960185
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666424
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
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667535
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666428
6-O-methyl 3-O-propyl (4S,6R,7R)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705628
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049382
6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29080278

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51664911) is 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1.
What is the InChIKey of 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is RPSITZNPYDKXTA-DQNAHFDYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-6-9-28-22(26)17-13(4)23-14-10-11(2)16(21(25)27-5)20(24)18(14)19(17)15-8-7-12(3)29-15/h7-8,11,16,19,23H,6,9-10H2,1-5H3/t11-,16+,19+/m1/s1.
What are the key properties of 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51664911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).