4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C30H24N2O6S — CID 3810066

IUPAC4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C30H24N2O6S/c33-27-23-15-1-2-16(13-15)24(23)28(34)31(27)19-5-9-21(10-6-19)39(37,38)22-11-7-20(8-12-22)32-29(35)25-17-3-4-18(14-17)26(25)30(32)36/h1-12,15-18,23-26H,13-14H2
InChIKeyGPHWYVMRAPZQDS-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.14
Rot. Bonds4

About 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3810066) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3810066
Molecular FormulaC30H24N2O6S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C30H24N2O6S/c33-27-23-15-1-2-16(13-15)24(23)28(34)31(27)19-5-9-21(10-6-19)39(37,38)22-11-7-20(8-12-22)32-29(35)25-17-3-4-18(14-17)26(25)30(32)36/h1-12,15-18,23-26H,13-14H2
InChIKeyGPHWYVMRAPZQDS-UHFFFAOYSA-N
XLogP3.14
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3810066) is 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GPHWYVMRAPZQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6S/c33-27-23-15-1-2-16(13-15)24(23)28(34)31(27)19-5-9-21(10-6-19)39(37,38)22-11-7-20(8-12-22)32-29(35)25-17-3-4-18(14-17)26(25)30(32)36/h1-12,15-18,23-26H,13-14H2.
What are the key properties of 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 540.60 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3810066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).