[4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate

C22H34N2O5 — CID 18681983

IUPAC[4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate
SMILESCOc1ccnc(C(=O)NC2CC(C)(C)C(OC(=O)CC(C)C)C(C)(C)C2)c1O
InChIInChI=1S/C22H34N2O5/c1-13(2)10-16(25)29-20-21(3,4)11-14(12-22(20,5)6)24-19(27)17-18(26)15(28-7)8-9-23-17/h8-9,13-14,20,26H,10-12H2,1-7H3,(H,24,27)
InChIKeyWPXCFCHKOMXOIG-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.70
Rot. Bonds6

About [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate

[4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate (PubChem CID 18681983) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate
PubChem CID18681983
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name[4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate
SMILESCOc1ccnc(C(=O)NC2CC(C)(C)C(OC(=O)CC(C)C)C(C)(C)C2)c1O
InChIInChI=1S/C22H34N2O5/c1-13(2)10-16(25)29-20-21(3,4)11-14(12-22(20,5)6)24-19(27)17-18(26)15(28-7)8-9-23-17/h8-9,13-14,20,26H,10-12H2,1-7H3,(H,24,27)
InChIKeyWPXCFCHKOMXOIG-UHFFFAOYSA-N
XLogP3.70
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate?
The IUPAC name of [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate (CID 18681983) is [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate.
What is the SMILES notation for [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate?
The canonical SMILES for [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate is COc1ccnc(C(=O)NC2CC(C)(C)C(OC(=O)CC(C)C)C(C)(C)C2)c1O.
What is the InChIKey of [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate?
The InChIKey is WPXCFCHKOMXOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-13(2)10-16(25)29-20-21(3,4)11-14(12-22(20,5)6)24-19(27)17-18(26)15(28-7)8-9-23-17/h8-9,13-14,20,26H,10-12H2,1-7H3,(H,24,27).
What are the key properties of [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate?
[4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate has a molecular weight of 406.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2,2,6,6-tetramethylcyclohexyl] 3-methylbutanoate is sourced from PubChem (CID 18681983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).