methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

C21H32N2O4 — CID 67520227

IUPACmethyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c(CC)c(C)cc(C(=O)NC2(C(=O)OC)CCCCC2)c1=O
InChIInChI=1S/C21H32N2O4/c1-5-7-13-23-17(6-2)15(3)14-16(19(23)25)18(24)22-21(20(26)27-4)11-9-8-10-12-21/h14H,5-13H2,1-4H3,(H,22,24)
InChIKeyOUXZJIDABHVRIA-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.12
Rot. Bonds7

About methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 67520227) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID67520227
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Namemethyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c(CC)c(C)cc(C(=O)NC2(C(=O)OC)CCCCC2)c1=O
InChIInChI=1S/C21H32N2O4/c1-5-7-13-23-17(6-2)15(3)14-16(19(23)25)18(24)22-21(20(26)27-4)11-9-8-10-12-21/h14H,5-13H2,1-4H3,(H,22,24)
InChIKeyOUXZJIDABHVRIA-UHFFFAOYSA-N
XLogP3.12
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 67520227) is methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is CCCCn1c(CC)c(C)cc(C(=O)NC2(C(=O)OC)CCCCC2)c1=O.
What is the InChIKey of methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is OUXZJIDABHVRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-7-13-23-17(6-2)15(3)14-16(19(23)25)18(24)22-21(20(26)27-4)11-9-8-10-12-21/h14H,5-13H2,1-4H3,(H,22,24).
What are the key properties of methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67520227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).