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

C27H33NO7 — CID 51406676

IUPAC3-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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC
InChIInChI=1S/C27H33NO7/c1-14-12-19-24(25(29)21(14)26(30)34-5)23(18-11-10-17(32-3)13-20(18)33-4)22(15(2)28-19)27(31)35-16-8-6-7-9-16/h10-11,13-14,16,21,23,28H,6-9,12H2,1-5H3/t14-,21+,23+/m0/s1
InChIKeyMMUKTECHWONOGB-NNIZRDCOSA-N
MW483.56 g/mol
LogP3.80
Rot. Bonds6

About 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

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 (PubChem CID 51406676) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID51406676
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name3-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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC
InChIInChI=1S/C27H33NO7/c1-14-12-19-24(25(29)21(14)26(30)34-5)23(18-11-10-17(32-3)13-20(18)33-4)22(15(2)28-19)27(31)35-16-8-6-7-9-16/h10-11,13-14,16,21,23,28H,6-9,12H2,1-5H3/t14-,21+,23+/m0/s1
InChIKeyMMUKTECHWONOGB-NNIZRDCOSA-N
XLogP3.80
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-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
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-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,6R,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406598
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-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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC.
What is the InChIKey of 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?
The InChIKey is MMUKTECHWONOGB-NNIZRDCOSA-N. The full InChI is InChI=1S/C27H33NO7/c1-14-12-19-24(25(29)21(14)26(30)34-5)23(18-11-10-17(32-3)13-20(18)33-4)22(15(2)28-19)27(31)35-16-8-6-7-9-16/h10-11,13-14,16,21,23,28H,6-9,12H2,1-5H3/t14-,21+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51406676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).