methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate

C21H24N2O4 — CID 135008082

IUPACmethyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccn2)CCCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H24N2O4/c1-26-17-10-8-15(9-11-17)16-6-5-12-21(14-16,20(25)27-2)23-19(24)18-7-3-4-13-22-18/h3-4,7-11,13,16H,5-6,12,14H2,1-2H3,(H,23,24)
InChIKeyPEAJYPSYZFGGBP-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.09
Rot. Bonds5

About methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate

methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate (PubChem CID 135008082) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
PubChem CID135008082
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccn2)CCCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H24N2O4/c1-26-17-10-8-15(9-11-17)16-6-5-12-21(14-16,20(25)27-2)23-19(24)18-7-3-4-13-22-18/h3-4,7-11,13,16H,5-6,12,14H2,1-2H3,(H,23,24)
InChIKeyPEAJYPSYZFGGBP-UHFFFAOYSA-N
XLogP3.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate (CID 135008082) is methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccccn2)CCCC(c2ccc(OC)cc2)C1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
The InChIKey is PEAJYPSYZFGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-17-10-8-15(9-11-17)16-6-5-12-21(14-16,20(25)27-2)23-19(24)18-7-3-4-13-22-18/h3-4,7-11,13,16H,5-6,12,14H2,1-2H3,(H,23,24).
What are the key properties of methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 135008082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).