[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

C38H33N3O5 — CID 140664739

IUPAC[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
SMILESCCCC(=O)OCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
InChIInChI=1S/C38H33N3O5/c1-2-13-30(42)46-23-41-36(43)33-26-22-27(38(45,25-16-7-4-8-17-25)29-19-10-12-21-40-29)34(35(33)37(41)44)32(26)31(24-14-5-3-6-15-24)28-18-9-11-20-39-28/h3-12,14-22,26,33-35,45H,2,13,23H2,1H3
InChIKeyBQJXNNDIWCKZHU-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.30
Rot. Bonds9

About [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

[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 (PubChem CID 140664739) has the molecular formula C38H33N3O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140664739
Molecular FormulaC38H33N3O5
Molecular Weight611.70 g/mol
Exact Mass611.24
IUPAC Name[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
SMILESCCCC(=O)OCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
InChIInChI=1S/C38H33N3O5/c1-2-13-30(42)46-23-41-36(43)33-26-22-27(38(45,25-16-7-4-8-17-25)29-19-10-12-21-40-29)34(35(33)37(41)44)32(26)31(24-14-5-3-6-15-24)28-18-9-11-20-39-28/h3-12,14-22,26,33-35,45H,2,13,23H2,1H3
InChIKeyBQJXNNDIWCKZHU-UHFFFAOYSA-N
XLogP5.30
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(=O)OCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O.
What is the InChIKey of [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?
The InChIKey is BQJXNNDIWCKZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O5/c1-2-13-30(42)46-23-41-36(43)33-26-22-27(38(45,25-16-7-4-8-17-25)29-19-10-12-21-40-29)34(35(33)37(41)44)32(26)31(24-14-5-3-6-15-24)28-18-9-11-20-39-28/h3-12,14-22,26,33-35,45H,2,13,23H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 611.70 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140664739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).