methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate

C25H31N3O4 — CID 146167718

IUPACmethyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2CCCC(NC(=O)c3ccccn3)(C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C25H31N3O4/c1-24(2,3)28-23(31)25(27-21(29)20-9-5-6-15-26-20)14-7-8-19(16-25)17-10-12-18(13-11-17)22(30)32-4/h5-6,9-13,15,19H,7-8,14,16H2,1-4H3,(H,27,29)(H,28,31)
InChIKeyISHOWJRFDSYPQZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.61
Rot. Bonds5

About methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate

methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate (PubChem CID 146167718) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate
PubChem CID146167718
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namemethyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2CCCC(NC(=O)c3ccccn3)(C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C25H31N3O4/c1-24(2,3)28-23(31)25(27-21(29)20-9-5-6-15-26-20)14-7-8-19(16-25)17-10-12-18(13-11-17)22(30)32-4/h5-6,9-13,15,19H,7-8,14,16H2,1-4H3,(H,27,29)(H,28,31)
InChIKeyISHOWJRFDSYPQZ-UHFFFAOYSA-N
XLogP3.61
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate with MolForge

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Related Compounds

methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
CID 135008716
methyl 4-[(3R,5R)-5-(pyridine-2-carbonylamino)piperidin-3-yl]benzoate
CID 170979733
methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 162200373
N-(1-methylcyclobutyl)pyridine-2-carboxamide
CID 175814951
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
N-[2,3-dimethyl-3-(pyridine-2-carbonylamino)butan-2-yl]pyridine-2-carboxamide
CID 15860605
[1-(chloroamino)cyclohexyl]-pyridin-2-ylmethanone
CID 89244312
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-amino-3-(pyridine-2-carbonylamino)benzoate
CID 110481979
N-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 110822407
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate?
The IUPAC name of methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate (CID 146167718) is methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate?
The canonical SMILES for methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate is COC(=O)c1ccc(C2CCCC(NC(=O)c3ccccn3)(C(=O)NC(C)(C)C)C2)cc1.
What is the InChIKey of methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate?
The InChIKey is ISHOWJRFDSYPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-24(2,3)28-23(31)25(27-21(29)20-9-5-6-15-26-20)14-7-8-19(16-25)17-10-12-18(13-11-17)22(30)32-4/h5-6,9-13,15,19H,7-8,14,16H2,1-4H3,(H,27,29)(H,28,31).
What are the key properties of methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate?
methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(tert-butylcarbamoyl)-3-(pyridine-2-carbonylamino)cyclohexyl]benzoate is sourced from PubChem (CID 146167718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).