(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

C33H25N3O3 — CID 124555465

IUPAC(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
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C([C@](O)(c3ccccc3)c3ccccn3)[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-CFOSTDNPSA-N
MW511.58 g/mol
LogP4.29
Rot. Bonds5

About (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

(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 (PubChem CID 124555465) has the molecular formula C33H25N3O3 and a molecular weight of 511.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124555465
Molecular FormulaC33H25N3O3
Molecular Weight511.58 g/mol
Exact Mass511.19
IUPAC Name(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
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C([C@](O)(c3ccccc3)c3ccccn3)[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-CFOSTDNPSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C([C@](O)(c3ccccc3)c3ccccn3)[C@@H]2/C1=C(/c1ccccc1)c1ccccn1.
What is the InChIKey of (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?
The InChIKey is DNTHHIVFNQZZRD-CFOSTDNPSA-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,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?
(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 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,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 is sourced from PubChem (CID 124555465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).