(1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H18N2O3 — CID 102321654

IUPAC(1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C=C1C(O)(c1ccccc1)c1ccccn1
InChIInChI=1S/C21H18N2O3/c24-19-17-12-10-14(18(17)20(25)23-19)15(11-12)21(26,13-6-2-1-3-7-13)16-8-4-5-9-22-16/h1-9,11-12,14,17-18,26H,10H2,(H,23,24,25)/t12-,14+,17-,18+,21?/m1/s1
InChIKeyHJKICPDOSDEUDV-KXSUGVDASA-N
MW346.39 g/mol
LogP1.78
Rot. Bonds3

About (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 102321654) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID102321654
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C=C1C(O)(c1ccccc1)c1ccccn1
InChIInChI=1S/C21H18N2O3/c24-19-17-12-10-14(18(17)20(25)23-19)15(11-12)21(26,13-6-2-1-3-7-13)16-8-4-5-9-22-16/h1-9,11-12,14,17-18,26H,10H2,(H,23,24,25)/t12-,14+,17-,18+,21?/m1/s1
InChIKeyHJKICPDOSDEUDV-KXSUGVDASA-N
XLogP1.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7S,10Z)-8-[(R)-hydroxy-phenyl-pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124555465
(1R,2S,6S,7S,10E)-8-[(S)-hydroxy-phenyl-pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124518798
(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3037962
(1R,2S,6R,7R)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 165341396
8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3612321
(4-chlorophenyl)-dipyridin-2-ylmethanol
CID 142751464
naphthalen-1-yl-phenyl-pyridin-2-ylmethanol
CID 12549466
(1S)-2,2,2-trifluoro-1-phenyl-1-pyridin-2-ylethanol
CID 7018024
1-hydroxy-1-phenyl-1-pyridin-2-ylpropan-2-one
CID 142148920
(1S)-1-phenyl-1-pyridin-2-ylpropan-1-ol
CID 12522815
(3-methylphenyl)-dipyridin-2-ylmethanol
CID 102429011
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CID 57038231

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 102321654) is (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C=C1C(O)(c1ccccc1)c1ccccn1.
What is the InChIKey of (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HJKICPDOSDEUDV-KXSUGVDASA-N. The full InChI is InChI=1S/C21H18N2O3/c24-19-17-12-10-14(18(17)20(25)23-19)15(11-12)21(26,13-6-2-1-3-7-13)16-8-4-5-9-22-16/h1-9,11-12,14,17-18,26H,10H2,(H,23,24,25)/t12-,14+,17-,18+,21?/m1/s1.
What are the key properties of (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 346.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 102321654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).