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

C25H31NO7 — CID 29049313

IUPAC6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1
InChIInChI=1S/C25H31NO7/c1-13(2)32-9-10-33-25(30)20-15(4)26-18-11-14(3)19(24(29)31-5)23(28)22(18)21(20)16-7-6-8-17(27)12-16/h6-8,12-14,19,21,26-27H,9-11H2,1-5H3/t14-,19+,21+/m1/s1
InChIKeyAKYMVJSQYVFXRS-RFVSGWPVSA-N
MW457.52 g/mol
LogP2.97
Rot. Bonds7

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

6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 29049313) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID29049313
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1
InChIInChI=1S/C25H31NO7/c1-13(2)32-9-10-33-25(30)20-15(4)26-18-11-14(3)19(24(29)31-5)23(28)22(18)21(20)16-7-6-8-17(27)12-16/h6-8,12-14,19,21,26-27H,9-11H2,1-5H3/t14-,19+,21+/m1/s1
InChIKeyAKYMVJSQYVFXRS-RFVSGWPVSA-N
XLogP2.97
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51522552
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-propan-2-yl (4R,6R,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407025
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406673
6-O-methyl 3-O-(2-propan-2-yloxyethyl) 2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322651
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406737
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406778
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406719
3-O-cyclohexyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3484552
3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322655
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406726
6-O-methyl 3-O-propyl (4R,6R,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049171

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 29049313) is 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-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-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1.
What is the InChIKey of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is AKYMVJSQYVFXRS-RFVSGWPVSA-N. The full InChI is InChI=1S/C25H31NO7/c1-13(2)32-9-10-33-25(30)20-15(4)26-18-11-14(3)19(24(29)31-5)23(28)22(18)21(20)16-7-6-8-17(27)12-16/h6-8,12-14,19,21,26-27H,9-11H2,1-5H3/t14-,19+,21+/m1/s1.
What are the key properties of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-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 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29049313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).