methyl 4,5-dicyclohexylquinoline-2-carboxylate

C23H29NO2 — CID 3002263

IUPACmethyl 4,5-dicyclohexylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(C2CCCCC2)c2c(C3CCCCC3)cccc2n1
InChIInChI=1S/C23H29NO2/c1-26-23(25)21-15-19(17-11-6-3-7-12-17)22-18(13-8-14-20(22)24-21)16-9-4-2-5-10-16/h8,13-17H,2-7,9-12H2,1H3
InChIKeyMISWTUGKFMVMNG-UHFFFAOYSA-N
MW351.49 g/mol
LogP6.12
Rot. Bonds3

About methyl 4,5-dicyclohexylquinoline-2-carboxylate

methyl 4,5-dicyclohexylquinoline-2-carboxylate (PubChem CID 3002263) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl 4,5-dicyclohexylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dicyclohexylquinoline-2-carboxylate
PubChem CID3002263
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namemethyl 4,5-dicyclohexylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(C2CCCCC2)c2c(C3CCCCC3)cccc2n1
InChIInChI=1S/C23H29NO2/c1-26-23(25)21-15-19(17-11-6-3-7-12-17)22-18(13-8-14-20(22)24-21)16-9-4-2-5-10-16/h8,13-17H,2-7,9-12H2,1H3
InChIKeyMISWTUGKFMVMNG-UHFFFAOYSA-N
XLogP6.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4,5-dicyclohexylquinoline-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dicyclohexylquinoline-2-carboxylate?
The IUPAC name of methyl 4,5-dicyclohexylquinoline-2-carboxylate (CID 3002263) is methyl 4,5-dicyclohexylquinoline-2-carboxylate.
What is the SMILES notation for methyl 4,5-dicyclohexylquinoline-2-carboxylate?
The canonical SMILES for methyl 4,5-dicyclohexylquinoline-2-carboxylate is COC(=O)c1cc(C2CCCCC2)c2c(C3CCCCC3)cccc2n1.
What is the InChIKey of methyl 4,5-dicyclohexylquinoline-2-carboxylate?
The InChIKey is MISWTUGKFMVMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-26-23(25)21-15-19(17-11-6-3-7-12-17)22-18(13-8-14-20(22)24-21)16-9-4-2-5-10-16/h8,13-17H,2-7,9-12H2,1H3.
What are the key properties of methyl 4,5-dicyclohexylquinoline-2-carboxylate?
methyl 4,5-dicyclohexylquinoline-2-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dicyclohexylquinoline-2-carboxylate is sourced from PubChem (CID 3002263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).