cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H26INO3 — CID 1083442

IUPACcyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H26INO3/c1-14-20(23(27)28-15-8-3-2-4-9-15)21(16-10-5-6-11-17(16)24)22-18(25-14)12-7-13-19(22)26/h5-6,10-11,15,21,25H,2-4,7-9,12-13H2,1H3/t21-/m0/s1
InChIKeyPFIDWIAUTLSSHF-NRFANRHFSA-N
MW491.37 g/mol
LogP5.14
Rot. Bonds3

About cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1083442) has the molecular formula C23H26INO3 and a molecular weight of 491.37 g/mol. Its IUPAC name is cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1083442
Molecular FormulaC23H26INO3
Molecular Weight491.37 g/mol
Exact Mass491.10
IUPAC Namecyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H26INO3/c1-14-20(23(27)28-15-8-3-2-4-9-15)21(16-10-5-6-11-17(16)24)22-18(25-14)12-7-13-19(22)26/h5-6,10-11,15,21,25H,2-4,7-9,12-13H2,1H3/t21-/m0/s1
InChIKeyPFIDWIAUTLSSHF-NRFANRHFSA-N
XLogP5.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (4R)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349725
cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367719
cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399163
cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847642
cyclopentyl (4R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158373
cyclopentyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1015704
cyclohexyl 4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3751297
cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2873382
cyclopentyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855825
cyclohexyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847183
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855463
cyclohexyl (4R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049477

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1083442) is cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1.
What is the InChIKey of cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is PFIDWIAUTLSSHF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26INO3/c1-14-20(23(27)28-15-8-3-2-4-9-15)21(16-10-5-6-11-17(16)24)22-18(25-14)12-7-13-19(22)26/h5-6,10-11,15,21,25H,2-4,7-9,12-13H2,1H3/t21-/m0/s1.
What are the key properties of cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 491.37 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1083442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).