(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

C33H25N3O3 — CID 124518798

IUPAC(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
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C([C@@](O)(c3ccccc3)c3ccccn3)=C[C@H]2/C1=C(/c1ccccc1)c1ccccn1
InChIInChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+/t22-,28-,29+,30+,33-/m0/s1
InChIKeyDNTHHIVFNQZZRD-KBPQHYLRSA-N
MW511.58 g/mol
LogP4.29
Rot. Bonds5

About (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

(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 (PubChem CID 124518798) has the molecular formula C33H25N3O3 and a molecular weight of 511.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124518798
Molecular FormulaC33H25N3O3
Molecular Weight511.58 g/mol
Exact Mass511.19
IUPAC Name(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
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C([C@@](O)(c3ccccc3)c3ccccn3)=C[C@H]2/C1=C(/c1ccccc1)c1ccccn1
InChIInChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+/t22-,28-,29+,30+,33-/m0/s1
InChIKeyDNTHHIVFNQZZRD-KBPQHYLRSA-N
XLogP4.29
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(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
[8-(hydroxy-phenyl-pyridin-2-ylmethyl)-3,5-dioxo-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl butanoate
CID 140664739
(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
(1S)-2,2,2-trifluoro-1-phenyl-1-pyridin-2-ylethanol
CID 7018024
dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate
CID 139202979
(4-chlorophenyl)-dipyridin-2-ylmethanol
CID 142751464
bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane
CID 158321233
naphthalen-1-yl-phenyl-pyridin-2-ylmethanol
CID 12549466
gadolinium;pyridine-2-carboxylic acid
CID 175231422
1-hydroxy-1-phenyl-1-pyridin-2-ylpropan-2-one
CID 142148920
ethane;2-methyl-1-phenyl-2-pyridin-2-ylpropan-1-one
CID 91491715

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C([C@@](O)(c3ccccc3)c3ccccn3)=C[C@H]2/C1=C(/c1ccccc1)c1ccccn1.
What is the InChIKey of (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?
The InChIKey is DNTHHIVFNQZZRD-KBPQHYLRSA-N. The full InChI is InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+/t22-,28-,29+,30+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.58 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124518798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).