methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate

C21H21N3O4 — CID 18873802

IUPACmethyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H21N3O4/c1-28-21(27)14-9-11-15(12-10-14)23-19(25)16-6-2-3-7-17(16)20(26)24-18-8-4-5-13-22-18/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyFEMBXKVGAXETCQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.03
Rot. Bonds5

About methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate

methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate (PubChem CID 18873802) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
PubChem CID18873802
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H21N3O4/c1-28-21(27)14-9-11-15(12-10-14)23-19(25)16-6-2-3-7-17(16)20(26)24-18-8-4-5-13-22-18/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyFEMBXKVGAXETCQ-UHFFFAOYSA-N
XLogP3.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873799
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
methyl 4-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]benzoate
CID 108525910
methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
CID 726295
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
methyl 4-[[6-[(3-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873798
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
methyl 4-[[2-[(4-tert-butylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142627
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
methyl 2-[[2-[(4-methoxycarbonylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143863
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
methyl 4-[[2-[(2-tert-butylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate (CID 18873802) is methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccccn2)cc1.
What is the InChIKey of methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
The InChIKey is FEMBXKVGAXETCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-21(27)14-9-11-15(12-10-14)23-19(25)16-6-2-3-7-17(16)20(26)24-18-8-4-5-13-22-18/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,25)(H,22,24,26).
What are the key properties of methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate?
methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate is sourced from PubChem (CID 18873802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).