[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate

C18H22N2O4 — CID 23958857

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)[nH]c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O4/c21-15-2-1-14(9-19-15)17(23)24-10-16(22)20-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,9,11-13H,3-8,10H2,(H,19,21)(H,20,22)
InChIKeyNTAVFOPKUFSVEH-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.62
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 23958857) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
PubChem CID23958857
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)[nH]c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O4/c21-15-2-1-14(9-19-15)17(23)24-10-16(22)20-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,9,11-13H,3-8,10H2,(H,19,21)(H,20,22)
InChIKeyNTAVFOPKUFSVEH-UHFFFAOYSA-N
XLogP1.62
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445470
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
[2-(1-adamantylamino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178885

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate (CID 23958857) is [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate is O=C(COC(=O)c1ccc(=O)[nH]c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is NTAVFOPKUFSVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-15-2-1-14(9-19-15)17(23)24-10-16(22)20-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,9,11-13H,3-8,10H2,(H,19,21)(H,20,22).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 23958857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).