3-O-cyclohexyl 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

C28H35NO7 — CID 6554554

IUPAC3-O-cyclohexyl 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
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1OC
InChIInChI=1S/C28H35NO7/c1-15-13-20-25(26(30)22(15)27(31)35-5)24(19-12-11-18(33-3)14-21(19)34-4)23(16(2)29-20)28(32)36-17-9-7-6-8-10-17/h11-12,14-15,17,22,24,29H,6-10,13H2,1-5H3/t15-,22+,24+/m1/s1
InChIKeyFTXOIGVVQFDUCJ-LIAVLPADSA-N
MW497.59 g/mol
LogP4.19
Rot. Bonds6

About 3-O-cyclohexyl 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

3-O-cyclohexyl 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 (PubChem CID 6554554) 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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID6554554
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name3-O-cyclohexyl 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
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1OC
InChIInChI=1S/C28H35NO7/c1-15-13-20-25(26(30)22(15)27(31)35-5)24(19-12-11-18(33-3)14-21(19)34-4)23(16(2)29-20)28(32)36-17-9-7-6-8-10-17/h11-12,14-15,17,22,24,29H,6-10,13H2,1-5H3/t15-,22+,24+/m1/s1
InChIKeyFTXOIGVVQFDUCJ-LIAVLPADSA-N
XLogP4.19
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
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-(2,4-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-cyclohexyl 6-O-methyl (4R,6R,7R)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406995
3-O-cyclopentyl 6-O-methyl (4S,6R,7S)-4-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406676
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
3-O-cyclohexyl 6-O-methyl (4S,6S,7R)-4-(2,3-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98260561
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,6S,7R)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559539
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
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-cyclohexyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406535
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-cyclopentyl 6-O-methyl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5050743

Frequently Asked Questions

What is the IUPAC name of 3-O-cyclohexyl 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?
The IUPAC name of 3-O-cyclohexyl 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 6554554) is 3-O-cyclohexyl 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.
What is the SMILES notation for 3-O-cyclohexyl 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?
The canonical SMILES for 3-O-cyclohexyl 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 is COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1OC.
What is the InChIKey of 3-O-cyclohexyl 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?
The InChIKey is FTXOIGVVQFDUCJ-LIAVLPADSA-N. The full InChI is InChI=1S/C28H35NO7/c1-15-13-20-25(26(30)22(15)27(31)35-5)24(19-12-11-18(33-3)14-21(19)34-4)23(16(2)29-20)28(32)36-17-9-7-6-8-10-17/h11-12,14-15,17,22,24,29H,6-10,13H2,1-5H3/t15-,22+,24+/m1/s1.
What are the key properties of 3-O-cyclohexyl 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?
3-O-cyclohexyl 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 has a molecular weight of 497.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 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-(2,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 6554554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).