cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C32H37NO5 — CID 4747857

IUPACcyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C(c2cccc(C)c2)C1C(=O)OC1CCCCC1
InChIInChI=1S/C32H37NO5/c1-19-9-8-10-22(15-19)30-29(32(35)38-24-11-6-5-7-12-24)20(2)33-25-16-23(17-26(34)31(25)30)21-13-14-27(36-3)28(18-21)37-4/h8-10,13-15,18,23-24,29-30,33H,2,5-7,11-12,16-17H2,1,3-4H3
InChIKeyHMPVGQFQIHKTPQ-UHFFFAOYSA-N
MW515.65 g/mol
LogP6.11
Rot. Bonds6

About cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4747857) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4747857
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Namecyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C(c2cccc(C)c2)C1C(=O)OC1CCCCC1
InChIInChI=1S/C32H37NO5/c1-19-9-8-10-22(15-19)30-29(32(35)38-24-11-6-5-7-12-24)20(2)33-25-16-23(17-26(34)31(25)30)21-13-14-27(36-3)28(18-21)37-4/h8-10,13-15,18,23-24,29-30,33H,2,5-7,11-12,16-17H2,1,3-4H3
InChIKeyHMPVGQFQIHKTPQ-UHFFFAOYSA-N
XLogP6.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl 7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749251
cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969449
ethyl 7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4062344
cyclohexyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 996442
cyclohexyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112826
cyclohexyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1127395
cyclopentyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3141267
cyclopentyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117569
ethyl 4-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749255
cyclopentyl 4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3132452
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4754764
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1124971

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4747857) is cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C(c2cccc(C)c2)C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is HMPVGQFQIHKTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-19-9-8-10-22(15-19)30-29(32(35)38-24-11-6-5-7-12-24)20(2)33-25-16-23(17-26(34)31(25)30)21-13-14-27(36-3)28(18-21)37-4/h8-10,13-15,18,23-24,29-30,33H,2,5-7,11-12,16-17H2,1,3-4H3.
What are the key properties of cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4747857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).