methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate

C26H25Cl2FN2O4 — CID 71077540

IUPACmethyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)C3(c4c(F)cccc4Cl)CCCCC3)c2nc1OC
InChIInChI=1S/C26H25Cl2FN2O4/c1-34-23-18(24(32)35-2)13-15-11-17(27)12-16(22(15)31-23)14-30-25(33)26(9-4-3-5-10-26)21-19(28)7-6-8-20(21)29/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,30,33)
InChIKeyHJNOSIQDMVAHDD-UHFFFAOYSA-N
MW519.40 g/mol
LogP5.99
Rot. Bonds6

About methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate

methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (PubChem CID 71077540) has the molecular formula C26H25Cl2FN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
PubChem CID71077540
Molecular FormulaC26H25Cl2FN2O4
Molecular Weight519.40 g/mol
Exact Mass518.12
IUPAC Namemethyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)C3(c4c(F)cccc4Cl)CCCCC3)c2nc1OC
InChIInChI=1S/C26H25Cl2FN2O4/c1-34-23-18(24(32)35-2)13-15-11-17(27)12-16(22(15)31-23)14-30-25(33)26(9-4-3-5-10-26)21-19(28)7-6-8-20(21)29/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,30,33)
InChIKeyHJNOSIQDMVAHDD-UHFFFAOYSA-N
XLogP5.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-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

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (CID 71077540) is methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)C3(c4c(F)cccc4Cl)CCCCC3)c2nc1OC.
What is the InChIKey of methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The InChIKey is HJNOSIQDMVAHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4/c1-34-23-18(24(32)35-2)13-15-11-17(27)12-16(22(15)31-23)14-30-25(33)26(9-4-3-5-10-26)21-19(28)7-6-8-20(21)29/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,30,33).
What are the key properties of methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate has a molecular weight of 519.40 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 71077540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).