methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate

C17H23BrN2O4 — CID 67169115

IUPACmethyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(NC(=O)c2cnc(OC)c(Br)c2)(C(=O)OC)CC1
InChIInChI=1S/C17H23BrN2O4/c1-4-11-5-7-17(8-6-11,16(22)24-3)20-14(21)12-9-13(18)15(23-2)19-10-12/h9-11H,4-8H2,1-3H3,(H,20,21)
InChIKeyLODAVIGUUCDAQD-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.09
Rot. Bonds5

About methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate

methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate (PubChem CID 67169115) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate
PubChem CID67169115
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Namemethyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(NC(=O)c2cnc(OC)c(Br)c2)(C(=O)OC)CC1
InChIInChI=1S/C17H23BrN2O4/c1-4-11-5-7-17(8-6-11,16(22)24-3)20-14(21)12-9-13(18)15(23-2)19-10-12/h9-11H,4-8H2,1-3H3,(H,20,21)
InChIKeyLODAVIGUUCDAQD-UHFFFAOYSA-N
XLogP3.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate (CID 67169115) is methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate is CCC1CCC(NC(=O)c2cnc(OC)c(Br)c2)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate?
The InChIKey is LODAVIGUUCDAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-4-11-5-7-17(8-6-11,16(22)24-3)20-14(21)12-9-13(18)15(23-2)19-10-12/h9-11H,4-8H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate?
methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67169115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).