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

C25H31NO7 — CID 29049000

IUPAC6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-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]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H31NO7/c1-7-10-33-25(29)20-14(3)26-17-11-13(2)19(24(28)32-6)23(27)22(17)21(20)16-12-15(30-4)8-9-18(16)31-5/h8-9,12-13,19,21,26H,7,10-11H2,1-6H3/t13-,19+,21+/m0/s1
InChIKeyMDYWTHSTWBMXGU-DRWCTHJISA-N
MW457.52 g/mol
LogP3.27
Rot. Bonds7

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

6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 29049000) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID29049000
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-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]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H31NO7/c1-7-10-33-25(29)20-14(3)26-17-11-13(2)19(24(28)32-6)23(27)22(17)21(20)16-12-15(30-4)8-9-18(16)31-5/h8-9,12-13,19,21,26H,7,10-11H2,1-6H3/t13-,19+,21+/m0/s1
InChIKeyMDYWTHSTWBMXGU-DRWCTHJISA-N
XLogP3.27
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666542
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
3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667465
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98260353
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 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322585
3-O-cyclopentyl 6-O-methyl 4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5233485
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273467
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,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
6-O-methyl 3-O-(2-propoxyethyl) (4S,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049173
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51420043

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 29049000) is 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-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]1c1cc(OC)ccc1OC.
What is the InChIKey of 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is MDYWTHSTWBMXGU-DRWCTHJISA-N. The full InChI is InChI=1S/C25H31NO7/c1-7-10-33-25(29)20-14(3)26-17-11-13(2)19(24(28)32-6)23(27)22(17)21(20)16-12-15(30-4)8-9-18(16)31-5/h8-9,12-13,19,21,26H,7,10-11H2,1-6H3/t13-,19+,21+/m0/s1.
What are the key properties of 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 457.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29049000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).