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

C32H37NO4 — CID 2855138

IUPACcyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C32H37NO4/c1-21-28(31(35)37-23-14-8-5-9-15-23)29(30-25(33-21)18-32(2,3)19-26(30)34)24-16-10-11-17-27(24)36-20-22-12-6-4-7-13-22/h4,6-7,10-13,16-17,23,29,33H,5,8-9,14-15,18-20H2,1-3H3
InChIKeyFPHCOVJWPCAUKA-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.75
Rot. Bonds6

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

cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2855138) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2855138
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Namecyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C32H37NO4/c1-21-28(31(35)37-23-14-8-5-9-15-23)29(30-25(33-21)18-32(2,3)19-26(30)34)24-16-10-11-17-27(24)36-20-22-12-6-4-7-13-22/h4,6-7,10-13,16-17,23,29,33H,5,8-9,14-15,18-20H2,1-3H3
InChIKeyFPHCOVJWPCAUKA-UHFFFAOYSA-N
XLogP6.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989652
2-phenoxyethyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122629
benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1105072
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354002
cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51561316
cyclopentyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848542
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2916577
cyclohexyl (4S)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1268621
cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399163

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2855138) is cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is FPHCOVJWPCAUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-21-28(31(35)37-23-14-8-5-9-15-23)29(30-25(33-21)18-32(2,3)19-26(30)34)24-16-10-11-17-27(24)36-20-22-12-6-4-7-13-22/h4,6-7,10-13,16-17,23,29,33H,5,8-9,14-15,18-20H2,1-3H3.
What are the key properties of cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 499.65 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2855138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).