ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate

C32H30N4O2 — CID 10029033

IUPACethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(-c3ccccc3)nc3ccc(C4CCCCC4)cc23)c1-c1ccccc1
InChIInChI=1S/C32H30N4O2/c1-2-38-32(37)30-31(24-16-10-5-11-17-24)36(35-34-30)29-21-28(23-14-8-4-9-15-23)33-27-19-18-25(20-26(27)29)22-12-6-3-7-13-22/h4-5,8-11,14-22H,2-3,6-7,12-13H2,1H3
InChIKeyZALDLBFSDORCCR-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.37
Rot. Bonds6

About ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate

ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate (PubChem CID 10029033) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate
PubChem CID10029033
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Nameethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(-c3ccccc3)nc3ccc(C4CCCCC4)cc23)c1-c1ccccc1
InChIInChI=1S/C32H30N4O2/c1-2-38-32(37)30-31(24-16-10-5-11-17-24)36(35-34-30)29-21-28(23-14-8-4-9-15-23)33-27-19-18-25(20-26(27)29)22-12-6-3-7-13-22/h4-5,8-11,14-22H,2-3,6-7,12-13H2,1H3
InChIKeyZALDLBFSDORCCR-UHFFFAOYSA-N
XLogP7.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-ethyl 4-O-methyl 6-cyclohexylquinoline-2,4-dicarboxylate
CID 102222265
1-[2-(4-cyclohexylphenyl)quinolin-4-yl]ethanone
CID 145465094
ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
2-(3-cyclohexylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955732
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4516242
6-cyclobutyl-3-methyl-2-phenylquinoline-4-carboxylic acid
CID 122539386
ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
CID 75357944
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl 4-ethoxy-2-phenylquinoline-6-carboxylate
CID 22425101
ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
CID 534110

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate (CID 10029033) is ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2cc(-c3ccccc3)nc3ccc(C4CCCCC4)cc23)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate?
The InChIKey is ZALDLBFSDORCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-2-38-32(37)30-31(24-16-10-5-11-17-24)36(35-34-30)29-21-28(23-14-8-4-9-15-23)33-27-19-18-25(20-26(27)29)22-12-6-3-7-13-22/h4-5,8-11,14-22H,2-3,6-7,12-13H2,1H3.
What are the key properties of ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate?
ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-cyclohexyl-2-phenylquinolin-4-yl)-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 10029033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).