methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate

C27H35N3O3 — CID 24791404

IUPACmethyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(Cc1cccnc1)CC1CCCN(C2CCCCC2)C1
InChIInChI=1S/C27H35N3O3/c1-33-27(32)25-14-6-5-13-24(25)26(31)30(18-21-9-7-15-28-17-21)20-22-10-8-16-29(19-22)23-11-3-2-4-12-23/h5-7,9,13-15,17,22-23H,2-4,8,10-12,16,18-20H2,1H3
InChIKeyJTQKIDONFQCFAT-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.56
Rot. Bonds7

About methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate

methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate (PubChem CID 24791404) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate
PubChem CID24791404
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Namemethyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(Cc1cccnc1)CC1CCCN(C2CCCCC2)C1
InChIInChI=1S/C27H35N3O3/c1-33-27(32)25-14-6-5-13-24(25)26(31)30(18-21-9-7-15-28-17-21)20-22-10-8-16-29(19-22)23-11-3-2-4-12-23/h5-7,9,13-15,17,22-23H,2-4,8,10-12,16,18-20H2,1H3
InChIKeyJTQKIDONFQCFAT-UHFFFAOYSA-N
XLogP4.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate with MolForge

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Related Compounds

S9947
CID 656730
N-Pyridin-3-ylmethyl-phthalamic acid
CID 654317
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
CID 57392768
Methyl 1-oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylate
CID 2766398
Methyl 4-(2-methyl-4-pyridin-3-ylphenyl)benzoate
CID 44533186
Pyridin-2-ylmethyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 4780284
Methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate
CID 10451852
{4-[2-(3-Methyl-butylcarbamoyl)-phenyl]-pyridin-3-ylmethyl}-carbamic acid benzyl ester
CID 10928160
methyl 4-[[7-(pyridine-4-carbonylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 24816872
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-2-ylbenzoate
CID 166626622
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-pyridin-3-ylbenzoate
CID 166626657
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(4-acetamido-2-pyridinyl)benzoate
CID 166629343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate (CID 24791404) is methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(Cc1cccnc1)CC1CCCN(C2CCCCC2)C1.
What is the InChIKey of methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The InChIKey is JTQKIDONFQCFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-33-27(32)25-14-6-5-13-24(25)26(31)30(18-21-9-7-15-28-17-21)20-22-10-8-16-29(19-22)23-11-3-2-4-12-23/h5-7,9,13-15,17,22-23H,2-4,8,10-12,16,18-20H2,1H3.
What are the key properties of methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate?
methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate has a molecular weight of 449.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-cyclohexylpiperidin-3-yl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoate is sourced from PubChem (CID 24791404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).