methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C27H34N4O8 — CID 158090619

IUPACmethyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1(NC(=O)c2ccc[nH]c2=O)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)c1ccc[nH]c1=O
InChIInChI=1S/C14H18N2O4.C13H16N2O4/c1-20-13(19)14(7-3-2-4-8-14)16-12(18)10-6-5-9-15-11(10)17;16-10-9(5-4-8-14-10)11(17)15-13(12(18)19)6-2-1-3-7-13/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)(H,16,18);4-5,8H,1-3,6-7H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyFOBCXZBPMBDQBY-UHFFFAOYSA-N
MW542.59 g/mol
LogP1.87
Rot. Bonds6

About methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 158090619) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID158090619
Molecular FormulaC27H34N4O8
Molecular Weight542.59 g/mol
Exact Mass542.24
IUPAC Namemethyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1(NC(=O)c2ccc[nH]c2=O)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)c1ccc[nH]c1=O
InChIInChI=1S/C14H18N2O4.C13H16N2O4/c1-20-13(19)14(7-3-2-4-8-14)16-12(18)10-6-5-9-15-11(10)17;16-10-9(5-4-8-14-10)11(17)15-13(12(18)19)6-2-1-3-7-13/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)(H,16,18);4-5,8H,1-3,6-7H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyFOBCXZBPMBDQBY-UHFFFAOYSA-N
XLogP1.87
TPSA187.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 158090619) is methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is COC(=O)C1(NC(=O)c2ccc[nH]c2=O)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)c1ccc[nH]c1=O.
What is the InChIKey of methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is FOBCXZBPMBDQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4.C13H16N2O4/c1-20-13(19)14(7-3-2-4-8-14)16-12(18)10-6-5-9-15-11(10)17;16-10-9(5-4-8-14-10)11(17)15-13(12(18)19)6-2-1-3-7-13/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)(H,16,18);4-5,8H,1-3,6-7H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 1.87, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158090619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).