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

C27H33NO6 — CID 5322655

IUPAC3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-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)OC1CCCCCC1)C2c1cccc(O)c1
InChIInChI=1S/C27H33NO6/c1-15-13-20-24(25(30)21(15)26(31)33-3)23(17-9-8-10-18(29)14-17)22(16(2)28-20)27(32)34-19-11-6-4-5-7-12-19/h8-10,14-15,19,21,23,28-29H,4-7,11-13H2,1-3H3
InChIKeyQJDKWDOJWJASOQ-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.27
Rot. Bonds4

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

3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 5322655) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID5322655
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-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)OC1CCCCCC1)C2c1cccc(O)c1
InChIInChI=1S/C27H33NO6/c1-15-13-20-24(25(30)21(15)26(31)33-3)23(17-9-8-10-18(29)14-17)22(16(2)28-20)27(32)34-19-11-6-4-5-7-12-19/h8-10,14-15,19,21,23,28-29H,4-7,11-13H2,1-3H3
InChIKeyQJDKWDOJWJASOQ-UHFFFAOYSA-N
XLogP4.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-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-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-cyclohexyl 6-O-methyl (4R,6R,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406598
3-O-cycloheptyl 6-O-methyl (4R,6R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407007
3-O-cycloheptyl 6-O-methyl (4R,6S,7R)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559539
3-O-cycloheptyl 6-O-methyl (4S,6S,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124774189
3-O-cyclopentyl 6-O-methyl (4S,6R,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407135
3-O-cyclopentyl 6-O-methyl 4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322692
3-O-cyclopentyl 6-O-methyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559651
3-O-cyclohexyl 6-O-methyl (4S,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406728
3-O-cyclopentyl 6-O-methyl (4R,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406733
3-O-cycloheptyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559511
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

Frequently Asked Questions

What is the IUPAC name of 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 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) is 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-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)OC1CCCCCC1)C2c1cccc(O)c1.
What is the InChIKey of 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is QJDKWDOJWJASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-15-13-20-24(25(30)21(15)26(31)33-3)23(17-9-8-10-18(29)14-17)22(16(2)28-20)27(32)34-19-11-6-4-5-7-12-19/h8-10,14-15,19,21,23,28-29H,4-7,11-13H2,1-3H3.
What are the key properties of 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 467.56 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-cycloheptyl 6-O-methyl 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 5322655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).