6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C25H31NO8 — CID 4671149

IUPAC6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C25H31NO8/c1-11(2)34-25(30)19-13(4)26-15-8-12(3)18(24(29)33-7)23(28)21(15)20(19)14-9-16(31-5)22(27)17(10-14)32-6/h9-12,18,20,26-27H,8H2,1-7H3
InChIKeyRARLKUHNCJHCGW-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.97
Rot. Bonds6

About 6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 4671149) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is 6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID4671149
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C25H31NO8/c1-11(2)34-25(30)19-13(4)26-15-8-12(3)18(24(29)33-7)23(28)21(15)20(19)14-9-16(31-5)22(27)17(10-14)32-6/h9-12,18,20,26-27H,8H2,1-7H3
InChIKeyRARLKUHNCJHCGW-UHFFFAOYSA-N
XLogP2.97
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

6-O-methyl 3-O-propan-2-yl (4R,6S,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51562436
6-O-methyl 3-O-propan-2-yl (4S,6R,7R)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407064
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406402
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406399
6-O-methyl 3-O-propan-2-yl (4R,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406648
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666322
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406601
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-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
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124720110
6-O-methyl 3-O-propan-2-yl 4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960509
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559496

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-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-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 4671149) is 6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-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-propan-2-yl 4-(4-hydroxy-3,5-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-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is RARLKUHNCJHCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8/c1-11(2)34-25(30)19-13(4)26-15-8-12(3)18(24(29)33-7)23(28)21(15)20(19)14-9-16(31-5)22(27)17(10-14)32-6/h9-12,18,20,26-27H,8H2,1-7H3.
What are the key properties of 6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 473.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 4671149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).