methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C26H33NO3 — CID 71455556

IUPACmethyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H33NO3/c1-16-22(25(29)30-4)23(24-20(27-16)14-26(2,3)15-21(24)28)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h10-13,17,23,27H,5-9,14-15H2,1-4H3
InChIKeyWLOLRNNJUOVPAF-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.51
Rot. Bonds3

About methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71455556) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID71455556
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Namemethyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H33NO3/c1-16-22(25(29)30-4)23(24-20(27-16)14-26(2,3)15-21(24)28)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h10-13,17,23,27H,5-9,14-15H2,1-4H3
InChIKeyWLOLRNNJUOVPAF-UHFFFAOYSA-N
XLogP5.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130
Diallyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4186881
Dimethyl 4-(4-tert-butyl-PH)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523982
Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2828582
Diethyl 4-(4-tert-butylphenyl)-2,6-DI-ME-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1351323
Ethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848123
Ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3102205
Cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864181
7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester
CID 2864482
Methyl 4-(4-(tert-butyl)phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3645030

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 71455556) is methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C2CCCCC2)cc1.
What is the InChIKey of methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is WLOLRNNJUOVPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-16-22(25(29)30-4)23(24-20(27-16)14-26(2,3)15-21(24)28)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h10-13,17,23,27H,5-9,14-15H2,1-4H3.
What are the key properties of methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 407.55 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71455556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).