1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one

C15H22N2O3 — CID 139554316

IUPAC1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one
SMILESCc1cc([C@@H]2C(NCCO)[C@H]3CC[C@@H]2C3)n(O)c(=O)c1
InChIInChI=1S/C15H22N2O3/c1-9-6-12(17(20)13(19)7-9)14-10-2-3-11(8-10)15(14)16-4-5-18/h6-7,10-11,14-16,18,20H,2-5,8H2,1H3/t10-,11+,14-,15?/m1/s1
InChIKeyPJHFWAXTJKKBKU-JLPXBYMMSA-N
MW278.35 g/mol
LogP0.86
Rot. Bonds4

About 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one

1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one (PubChem CID 139554316) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one
PubChem CID139554316
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one
SMILESCc1cc([C@@H]2C(NCCO)[C@H]3CC[C@@H]2C3)n(O)c(=O)c1
InChIInChI=1S/C15H22N2O3/c1-9-6-12(17(20)13(19)7-9)14-10-2-3-11(8-10)15(14)16-4-5-18/h6-7,10-11,14-16,18,20H,2-5,8H2,1H3/t10-,11+,14-,15?/m1/s1
InChIKeyPJHFWAXTJKKBKU-JLPXBYMMSA-N
XLogP0.86
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one?
The IUPAC name of 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one (CID 139554316) is 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one is Cc1cc([C@@H]2C(NCCO)[C@H]3CC[C@@H]2C3)n(O)c(=O)c1.
What is the InChIKey of 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one?
The InChIKey is PJHFWAXTJKKBKU-JLPXBYMMSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9-6-12(17(20)13(19)7-9)14-10-2-3-11(8-10)15(14)16-4-5-18/h6-7,10-11,14-16,18,20H,2-5,8H2,1H3/t10-,11+,14-,15?/m1/s1.
What are the key properties of 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one?
1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one has a molecular weight of 278.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-[(1R,2S,4S)-3-(2-hydroxyethylamino)-2-bicyclo[2.2.1]heptanyl]-4-methylpyridin-2-one is sourced from PubChem (CID 139554316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).