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

C28H35NO7 — CID 51407194

IUPAC3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O
InChIInChI=1S/C28H35NO7/c1-5-35-21-14-17(11-12-20(21)30)24-23(28(33)36-18-9-7-6-8-10-18)16(3)29-19-13-15(2)22(27(32)34-4)26(31)25(19)24/h11-12,14-15,18,22,24,29-30H,5-10,13H2,1-4H3/t15-,22+,24+/m1/s1
InChIKeyXVPRMBMIFSKYIR-LIAVLPADSA-N
MW497.59 g/mol
LogP4.28
Rot. Bonds6

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

3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51407194) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51407194
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O
InChIInChI=1S/C28H35NO7/c1-5-35-21-14-17(11-12-20(21)30)24-23(28(33)36-18-9-7-6-8-10-18)16(3)29-19-13-15(2)22(27(32)34-4)26(31)25(19)24/h11-12,14-15,18,22,24,29-30H,5-10,13H2,1-4H3/t15-,22+,24+/m1/s1
InChIKeyXVPRMBMIFSKYIR-LIAVLPADSA-N
XLogP4.28
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-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-cyclopentyl 6-O-methyl (4S,6R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407170
3-O-cyclopentyl 6-O-methyl (4S,6R,7R)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406582
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-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51467140
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-cyclopentyl 6-O-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2959999
3-O-cyclopentyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407190
3-O-cyclohexyl 6-O-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5127297
3-O-cyclopentyl 6-O-methyl (4S,6R,7R)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406614
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

Frequently Asked Questions

What is the IUPAC name of 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51407194) is 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O.
What is the InChIKey of 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is XVPRMBMIFSKYIR-LIAVLPADSA-N. The full InChI is InChI=1S/C28H35NO7/c1-5-35-21-14-17(11-12-20(21)30)24-23(28(33)36-18-9-7-6-8-10-18)16(3)29-19-13-15(2)22(27(32)34-4)26(31)25(19)24/h11-12,14-15,18,22,24,29-30H,5-10,13H2,1-4H3/t15-,22+,24+/m1/s1.
What are the key properties of 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 497.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51407194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).