methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

C26H30N6O4 — CID 3185081

IUPACmethyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
InChIInChI=1S/C26H30N6O4/c1-17-21(16-31(2)30-17)23(24(33)29-19-9-5-4-6-10-19)32(25(34)22-15-27-12-13-28-22)20-11-7-8-18(14-20)26(35)36-3/h7-8,11-16,19,23H,4-6,9-10H2,1-3H3,(H,29,33)
InChIKeyDOWRXCWSRNXOHM-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.14
Rot. Bonds7

About methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (PubChem CID 3185081) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
PubChem CID3185081
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Namemethyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
InChIInChI=1S/C26H30N6O4/c1-17-21(16-31(2)30-17)23(24(33)29-19-9-5-4-6-10-19)32(25(34)22-15-27-12-13-28-22)20-11-7-8-18(14-20)26(35)36-3/h7-8,11-16,19,23H,4-6,9-10H2,1-3H3,(H,29,33)
InChIKeyDOWRXCWSRNXOHM-UHFFFAOYSA-N
XLogP3.14
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (CID 3185081) is methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1.
What is the InChIKey of methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The InChIKey is DOWRXCWSRNXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-17-21(16-31(2)30-17)23(24(33)29-19-9-5-4-6-10-19)32(25(34)22-15-27-12-13-28-22)20-11-7-8-18(14-20)26(35)36-3/h7-8,11-16,19,23H,4-6,9-10H2,1-3H3,(H,29,33).
What are the key properties of methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate has a molecular weight of 490.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 3185081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).